Proteopedia:I3DC

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Acta Cryst D Acta Crystallographica Section D

Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations , Yechun Xu, Minjun Li, Harry Greenblatt, Wuyan Chen, Aviv Paz, Orly Dym, Yoav Peleg, Tiantian Chen, Xu Shen, Jianhua He, Hualiang Jiang, Israel Silman & Joel L Sussman
A DNA structural alphabet provides new insight into DNA flexibility, Bohdan Schneider, Paulina Bozikova, Iva Necasova, Petr Cech, Daniel Svozil and Jiri Cerny
Structure of the AmyC GH13 alpha-amylase from Alicyclobacillus sp, reveals accommodation of starch branching points in the alpha-amylase family , Jon Agirre, Olga Moroz, Sebastian Meier, Jesper Brask, Astrid Munch, Tine Hoff, Carsten Andersen, Keith S. Wilsona and Gideon J. Davies
Structure of ISG15 from the bat species Myotis davidii and the impact of interdomain ISG15 interactions on viral protein engagement , Caroline Langley, Octavia Goodwin, John V. Dzimianski, Courtney M. Daczkowski and Scott D. Pegan
The crystal structure of the N-acetylglucosamine 2-epimerase from Nostoc sp. KVJ10 reveals the true dimer, Marie-Josee Haglund HalsÃ¸r, Ulli Rothweiler, BjÃ¸rn Altermark and Inger Lin Uttakleiv RÃ¦der
In-house high energy remote SAD-phasing using the magic triangle: how to tackle the P1 low symmetry using multiple orientations on the same human IBA57 crystal to increase multiplicity, Spyridon Gourdoupis, Veronica Nasta, Simone Ciofi-Baffoni, Lucia Banci and Vito Calderone
Crystal structures of pyrrolidone-carboxylate peptidase I from Deinococcus radiodurans reveal the mechanism of L-pyroglutamate recognition, Ravindra Makde
Crystal structure of the pseudoenzyme PDX1.2 in complex with its cognate enzyme PDX1.3, Graham C. Robinson, Markus Kaufmann, CÃ©line Roux, Jacobo Martinez-Font, Michael Hothorn, StÃ©phane Thore, and Teresa B. Fitzpatrick
The third structural switch in the molecule of archaeal translation initiation factor 2 and its possible role in initiation of GTP hydrolysis and removal of aIF2 from the ribosome, Oleg Nikonov, Olesya Kravchenko, Natalia Nevskaya, Elena Stolboushkina, Maria Garber and Stanislav Nikonov
Structural insight into a matured humanized monoclonal antibody HuA21 against HER2-overexpressing cancer cells, Zhenyi Wang, Liansheng Cheng, Gongrui Guo, Baoyun Cheng, Siyi Hu, Hongmin Zhang, Zhongliang Zhu and Liwen Niu
Crystal Structure Determination of Pseudomonas stutzeri A1501 endoglucanase Cel5A, Raphael Dutoit, Maud Delsaute, Laetitia Collet, Corinne Vander Wauven, Dany Van Elder, Renaud Berlemont, Aurore Richel, Moreno Galleni and Cedric Bauvois
Structural and functional insights into phosphomannose isomerase, Mamata Bangera, Giri Gowda K., S.R. Sagurthi and M.R.N. Murthy
Combining rMMS and the Magic Triangle for the efficient structure solution of a bacteriophage P68 lysin, Jia Quyen Truong, Santosh Panjikar, Linda Shearwin, John Bruning and Keith Shearwin
Biochemical and structural explorations for Î±-hydroxyacid oxidases reveal a 4-electron oxidative decarboxylation reaction, Yeh HW, Lin KH, Lyu SY, Li YS, Huang CM, Wang YL, Shih HW, Hsu NS, Wu CJ, Li TL
Comparison of a retroviral protease crystallized as a monomer and a dimer, Stanislaw Wosicki, Miroslaw Gilski, Helena Zabranska, Iva Pichova, Mariusz Jaskolski
The crystal structure of heme d₁ biosynthesis-associated small c-type cytochrome NirC reveals mixed oligomeric states in crystallo, Thomas KlÃ¼nemann, Steffi Henke and Wulf Blankenfeldt
A Baculoviral System for the Production of Human Î²-Glucocerebrosidase Enables Atomic Resolution Analysis, Rhianna J. Rowland, Liang Wu, Feng Liu and Gideon J. Davies
A new modulated crystal structure of ANS complex of St John's wort Hyp-1 protein with 36 protein molecules in the asymmetric unit of the supercell, Joanna Smietanska, Joanna Sliwiak, Miroslaw Gilski, Zbigniew Dauter, Radoslaw Strzalka, Janusz Wolny, Mariusz Jaskolski
Structural evidence for mono- and di-carboxylates binding at pharmacologically relevant extracellular sites of a pentameric ligand gated ion channel, Zaineb Fourati, Ludovic Saugueta, and Marc Delarue
Getting the best of ID30B for RT data collection in microchips, Jose A. Gavira, Isaac Rodriguez-Ruiz, Sergio Martinez-Rodriguez, Shibom Basu, SÃ©bastien TeychenÃ©, Andrew A. McCarthy and Christoph Mueller-Dieckmann
Novel structure of the N-terminal helical domain of BibA, a Group B Streptococcus immunogenic bacterial adhesin, Kartik Manne, Debasish Chattopadhyay, Vaibhav Agarwal, Anna M. Blom, Baldeep Khare, Srinivas Chakravarthy, Chungyu Chang, Hung Ton-That and Sthanam V. L. Narayana
Structure of CYRI-B / FAM49B, a key regulator of cellular actin assembly, Elise Kaplan, Rachael Stone, Peter J. Hume, Nicholas P. Greene and Vassilis Koronakis
Lattice-translocation defects in some specific crystals of the catalytic head domain of influenza neuraminidase, Linghui Li, Shuliu Dai, George F. Gao and Jiawei Wang
Structure of a GH51 Î±-L-arabinofuranosidase from Meripilus giganteus: Conserved Substrate Recognition from Bacteria to Fungi, Nicholas G.S. McGregor, Johan P. Turkenburg, Kristian B. R. MÃ¸rkeberg Krogh, Jens Erik Nielsen, Marta Artola, Keith A. Stubbs, Herman S. Overkleeft and Gideon J. Davies
Influence of the presence of the heme cofactor on the JK-loop structure in indoleamine-2,3-dioxygenase-1, Mirgaux Manon, Leherte Laurence and Wouters Johan
Statistically correcting dynamical electron scattering improves refinement of protein nanocrystals, including charge refinement of coordinated metals, Thorsten B. Blum, Dominique Housset, Max T.B. Clabbers, Eric van Genderen, Maria Bacia-Verloop, Ulrich Zander, Andrew A. McCarthy, Guy Schoehn, Wai Li Ling, Jan Pieter Abrahams
An engineered disulfide bridge traps and validates an outward-facing conformation in a bile acid transporter, Xiaodong Wang, Ying Lyu, Yujia Ji, Ziyi Sun and Xiaoming Zhou
The substrate binding in the bile acid transporter ASBT_Yf of Yersinia frederiksenii, Xiaodong Wang, Ying Lyu, Yujia Ji, Ziyi Sun and Xiaoming Zhou
Structure of the human factor VIIa/soluble tissue factor with calcium, magnesium and rubidium, K. Vadivel, A. E. Schmidt, D. Cascio, K. Padmanabhan, S. Krishnaswamy, H. Brandstetter and S. P. Bajaj
Structure of the unique tetrameric STENOFOLIA homeodomain bound with promoter DNA, Prabhat Kumar Pathak, Fei Zhang, Shuxia Peng, Lifang Niu, Juhi Chaturvedi, Justin Yoshida Elliott, Yan Xiang, Million Tadege, Junpeng Deng
A GH13 Î±-glucosidase from Weissella cibaria uncommonly acts on short-chain maltooligosaccharides, Karan Wangpaiboon, Pasunee Laohawuttichai, Sun-Yong Kim, Tomoyuki Mori, Santhana Nakapong, Rath Pichyangkura, Piamsook Pongsawasdi, Toshio Hakoshima and Kuakarun Krusong
Structure of a C1/C4-oxidizing AA9 lytic polysaccharide monooxygenase from the thermophilic fungus Malbranchea cinnamomea, Scott Mazurkewich, Andrea Seveso, Silvia HÃ¼ttner, Gisela BrÃ¤ndÃ©n, Johan Larsbrink
Structural insight into DNA recognition by bacterial transcriptional regulators of the SorC/DeoR family, Marketa Soltysova, Irena Sieglova, Milan Fabry, JirÄ± Brynda, Jana Skerlova and PavlÄ±na Rezacova
Structural and catalytic characterization of Blastochloris viridis and Pseudomonas aeruginosa homospermidine synthases supports the essential role of cation-Ï interaction, F. Helfrich and Axel J. Scheidig
A new inactive conformation of SARS-CoV-2 main protease, Emanuele Fornasier, Maria Ludovica Macchia, Gabriele Giachin, Alice Sosic, Matteo Pavan, Mattia Sturlese, Cristiano Salata, Stefano Moro, Barbara Gatto, Massimo Bellanda and Roberto Battistutta
The X-ray crystallography phase problem solved thanks to AlphaFold and RoseTTAFold models: a case study report, IrÃ¨ne Barbarin-Bocahu, Marc Graille
Crystal structure of the putative cell wall lipoglycan biosynthesis protein LmcA from Mycobacterium smegmatis, Onisha Patel, Rajini Brammananth, Weiwen Dai, Santosh Panjikar, Ross L. Coppel, Isabelle S. Lucet and Paul K. Crellin
Racemic crystal structures of A-DNA duplexes, Pradeep K. Mandal, Gavin W. Collie, Brice Kauffmann and Ivan Huc
Structural Visualization of Transient Interactions Between the cis-acting Acyltransferase and Acyl Carrier Protein of Salinomycin Modular Polyketide Synthase, Y. Feng, F. Zhang, S. Huang, Z. Deng, L. Bai and J. Zheng
Native glycosylation and binding of the anti-depressant paroxetine in a low-resolution crystal structure of human myeloperoxidase, Lucas Krawczyk, Shubham Semwal, Jalal Soubhye, Salma Lemri Ouadriri, Martine PrÃ©vost, Pierre Van Antwerpen, Goedele Roos, & Julie Bouckaert
Structural bases for the higher adherence to ACE2 conferred by the SARS-CoV-2 spike Q498Y substitution, Elena Erausquin, Fabian Glaser, Juan FernÃ¡ndez-Recio, Jacinto LÃ³pez-Sagaseta
Structural basis for the transformation of traditional medicine berberine by bacterial nitroreductase, Hai-Ying Wen, Li-Bin Pan, Shu-Rong Ma, Xin-Yu Yang, Jia-Chun Hu, Hai-Fan Zhao, Zeng-Qiang Gao, Yu-Hui Dong, Jian-Dong Jiang, Yan Wang and Heng Zhang
Structural and functional investigation of the human snRNP assembly factor AAR2 in complex with the PRPF8 RNaseH domain, Marco Preussner, Karine F. Santos, Jonathan Alles, Christina Heroven, Florian Heyd, Markus C. Wahl, Gert Weber
Structure of a hydrophobic leucinostatin derivative determined by host lattice display., Cedric Kiss, Flavio M. Gall, Birgit Dreier, Michael Adams, Rainer Riedl, Andreas PlÃ¼ckthun and Peer R. E. Mittl
Drosophila melanogaster Frataxin: Protein Crystal and Predicted Solution Structure with Identification of the Fe-Binding Regions, Andria V. Rodrigues, Sharon Batelu, Tiara V. Hinton, John Rotondo, Lindsey Thompson, Joseph S. Brunzelle, Timothy L. Stemmler
Structures of permuted halves of a modern ribose binding protein, Florian Michel, Sooruban Shanmugaratnam, Sergio Romero-Romero, Birte HÃ¶cker
Structure-function studies of a novel laccase-like multicopper oxidase from Thermothelomyces thermophila provide insights into its biological role, Christos Kosinas, Anastasia Zerva, Evangelos Topakas and Maria Dimarogona
Atypical Homodimerisation Revealed by the Structure of (S)-Enantioselective Haloalkane Dehalogenase DmmarA from Mycobacterium marinum, Karolina Snajdarova, SÃ©rgio M. Marques, Jiri Damborsky, David Bednar, Martin Marek
The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: A case study on bacterial phosphotriesterase, Orly Dym, Nidhi Aggarwal, Yacov Ashani, Haim Leader, Shira Albeck, Tamar Unger, Shelly Hamer Rogotner, Israel Silman, Dan S. Tawfik and Joel L. Sussman
Characterization of novel mevalonate kinases from the tardigrade Ramazzottius varieornatus and the psychrophilic archaeon Methanococcoides burtonii, Lygie Esquirol, Janet Newman, Tom Nebl, Colin Scott, Claudia Vickers, Frank Sainsbury, Thomas S. Peat
Factors affecting macromolecule orientations in thin films formed in cryo-EM, Swati Yadav and Vinothkumar Kutti Ragunath
Toward a dependable data set of structures for L-asparaginase, Alexander Wlodawer, Zbigniew Dauter, Jacek Lubkowski, Joanna I. Loch, Dariusz Brzezinski, Miroslaw Gilski, Mariusz Jaskolski
Crystal structure of glycerol kinase from Trypanosoma cruzi, a potential molecular target in Chagas disease, Lipinski, Sonani & Dubin
Structural analysis of a ligand-triggered intermolecular disulfide switch in a major latex protein from opium poppy, Samuel C. Carr, Peter J. Facchini, Kenneth K.S. Ng
Comparison of two crystal polymorphs of NowGFP reveals a new conformational state trapped by crystal packing, Dr Jin Kyun Kim
Microcrystal electron diffraction structure of Toll-like-receptor 2 TIR domain-nucleated MyD88 TIR domain higher-order assembly, Li, Pacoste, Gu, Thygesen, Stacey, Ve, Kobe, Xu, & Nanson

Acta Cryst F Acta Crystallographica Section F

Structure of recombinant human carboxylesterase 1 isolated from whole cabbage looper larvae , Harry M. Greenblatt, Tamara C. Otto, Melanie G. Kirkpatrick, Elena Kovaleva, Susan Brown, George Buchman, Douglas M. Cerasoli and Joel L. Sussman
Crystal structure of ADL1, a plant-specific homologue of the universal diaminopimelate amino transferase enzyme of lysine biosynthesis , Vladimir Sobolev, Marvin Edelman, Orly Dym, Tamar Unger, Shira Albeck, Menny Kirma and Gad Galili
Crystal structure and kinetic analyses of a hexameric form of (S)-3-hydroxybutyryl-CoA dehydrogenase from Clostridium acetobutylicum , Mihoko Takenoya, Seiichi Taguchi and Shunsuke Yajima
The structure of Mycobacterium tuberculosis HtrA reveals an auto-regulatory mechanism , Arvind Kumar Gupta, Debashree Behera and Balasubramanian Gopal
An assessment of three human methylenetetrahydrofolate dehydrogenase/cyclohydrolase ligand complexes following further refinement, Renata V. Bueno, Alice Dawson and William N. Hunter
Crystal structure of Type VI immunity protein Tdi1 (Atu4351) from Agrobacterium tumefaciens, Lingling Shi, Zengqiang Gao, Tianyi Zhang, Heng Zhang and Yuhui Dong
Substrate analogue complex structure of Mycobacterium tuberculosis decaprenyl diphosphate synthase, Tzu-Ping Ko, Xiansha Xiao, Rey-Ting Guo, Jian-Wen Huang, Weidong Liu, Chun-Chi Chen
Crystal structure of phosphoribulokinase from Synechococcus sp. strain PCC 6301, Robert Wilson, Manajit Hayer-Hartl and Andreas Bracher
Functional and structural characterization of IdnL7, an adenylation enzyme involved in incednine biosynthesis, Jolanta CieÅlak, Akimasa Miyanaga, Makoto Takaishi, Fumitaka Kudo, Tadashi Eguchi
Phasing with calcium at home, Shuaiqi Guo, Robert Campbell, Peter L. Davies and John S. Allingham
Novel T9 loop interaction of Filamenting Temperature-sensitive mutant Z from Mycobacterium tuberculosis, E. O. Lazo, J. Jakoncic, S. RoyChowdhury, D. Awasthi, I. Ojima
Structure of the Ebola virus nucleoprotein - RNA complex, Robert N. Kirchdoerfer, Erica Ollmann Saphire, Andrew B. Ward
Crystal Structure of Flavin Dependent Thymidylate Synthase, Thy1, from Thermus thermophilus having an Extra C Terminal Domain, A. Ogawa, G. Sampei and G. Kawai
Structure of MP-4 from Mucuna pruriens at 2.22 Ã resolution, Abha Jain, Amit Kumar, Meha Shikhi, Ashish Kumar, Deepak T. Nair and Dinakar M. Salunke
Structural characterization of the human O-phosphoethanolamine phospho-lyase, Chiara Vettraino, Alessio Peracchi, Stefano Donini, Emilio Parisini
Structure of Mycobacterium smegmatis Î±-maltose-1-phosphate synthase GlgM, Karl Syson, Clare E. M. Stevenson, David M. Lawson and Stephen Bornemann
Crystal structure of the extracellular domain of the receptor-like kinase TMK3 from Arabidopsis thaliana, Hong Chen, Yanqiong Kong, Jia Chen, Lan Li, Xiushan Li, Feng Yu, Zhenhua Ming
Crystallization and structure of ebselen bound to cysteine 141 of human inositol monophosphatase (IMPase)., Gareth D. Fenn, Helen Waller-Evans, John R. Atack and Benjamin D. Bax
Multiple crystal forms of human MacroD2, Sarah Wazir, Mirko M. Maksimainen and Lari LehtiÃ¶
High-resolution structure of alcohol dehydrogenase from the bifunctional bacterial enzyme AdhE, Liyana Azmi, Eilis C. Bragginton, Ian T. Cadby, Olwyn Byron, Andrew J. Roe, Andrew L. Lovering and Mads Gabrielsen
Using Yeast Surface Display to Engineer a Soluble and Crystallizable Construct of HPK1, Wai L. Lau, Bradley Pearce, Heather Malakian, Iyoncy Rodrigo, Dianlin Xie, Mian Gao, Frank Marsilio, Chiehying Chang, Max Ruzanov, Jodi K. Muckelbauer, John A. Newitt, Dasa Lipovsek and Steven Sheriff
Complex structure of acyltransferase VinK and carrier protein VinL with a pantetheine cross-linking probe, Akimasa Miyanaga, Risako Ouchi, Fumitaka Kudo and Tadashi Eguchi
Glycogen phosphorylase revisited: extending the resolution of the R- and T-state structures of the free enzyme and in complex with allosteric activators, Demetres D. Leonidas, Spyros E. Zographos, Katerina E. Tsitsanou, Vasiliki T. Skamnaki, George Stravodimos, and Efthimios Kyriakis
Microcrystal preparation for serial femtosecond X-ray crystallography of bacterial copper amine oxidase, Takeshi Murakawa, Mamoru Suzuki, Toshi Arima, Michihiro Sugahara, Tomoyuki Tanaka, Rie Tanaka, So Iwata, Eriko Nango, Kensuke Tono, Hideyuki Hayashi, Kenji Fukui, Takato Yano, Katsuyuki Tanizawa, and Toshihide Okajima
Crystal structure of betaine aldehyde dehydrogenase from Burkholderia pseudomallei, Dylan K. Beard, Sandhya Subramanian, Jan Abendroth, Thomas E. Edwards, Peter J. Myler, and Oluwatoyin A. Asojo
Crystal structure of a putative short-chain dehydrogenase/reductase from Paraburkholderia xenovorans, Jayson Davidson, Kyndall Nicholas, Jeremy Young, Deborah G. Conrady, Stephen Mayclin, Sandhya Subramanian, Bart L. Staker, Peter J. Myler and Oluwatoyin A. Asojo
Crystal structure of a hypothetical protein from Giardia lamblia, Dylan Beard, Seonna Bristol, Kayla Cosby, Amber Davis, Courtney Manning, Lionel Perry, Lauren Snapp, Arian Toy, Kayla Wheeler, Jeremy Young, Bart L Staker, David Dranow, Jan Abendroth, Sandhya Subramanian, Thomas E Edwards, Peter J Myler, and Oluwatoyin A. Asojo
Structure and activity of a thermally stable mutant of Acanthamoeba Actophorin, Stephen Quirk and Raquel Lieberman
Crystal structure determination of the halogenase CtcP from Streptomyces aureofaciens, Lijuan Yin
Crystal structures of glutamyl-tRNA synthetase from Elizabethkingia anopheles and E. meningosepticum, Lauryn Brooks, Sandhya Subramanian, David M. Dranow, Stephen J. Mayclin, Peter J. Myler, and Oluwatoyin A. Asojo
Bacterial Structural Genomics Target Enabled by Recently Discovered Potent Fungal ACS Inhibitor, Nicholas D. DeBouver, Madison J. Bolejack, Taiwo E. Esan, Damian J. Krysan, Timothy J. Hagen, Jan Abendroth
Crystal structure of thermostable acetaldehyde dehydrogenase from the hyperthermophilic archaeon, Sulfolobus tokodaii, Shohei Mine, Makoto Nakabayashi and Kazuhiko Ishikawa
Drastic alterations in the loop structure around colchicine upon complex formation with an engineered lipocalin indicate a conformational selection mechanism, Elena Jerschke, Andreas Eichinger and Arne Skerra
Structural and biochemical characterization of the M405S variant of Desulfovibrio vulgaris formate dehydrogenase, Guilherme Vilela-Alves, Rita Rebelo Manuel, Neide Pedrosa, Ines A. Cardoso Pereira, Maria Joao Romao and Cristiano Mota
Cryo-EM structure and functional analysis of chromatin remodeler RSF, Jiale Zhang, Heyu Zhao, Binqian Zou, Huadong Li, Shuqi Dong, Jiali Guan, Chi Wang, Weijie Li, Yutong Liu, Yingying Chen, Nadia Rasheed and Jun He
Ternary structure of Plasmodium vivax N-myristoyltransferase with myristoyl-CoA and inhibitor IMP-0001173, Bolling, Mendez, Taylor, Makumire, Reers, Zigweid, Subramanian, Dranow, Staker, Edwards, Tate, Bell, Myler, Asojo & Chakafana
Human TGFÎ²R1 in complex with kinase inhibitor SB505124, Jhon A. Rodriguez Buitrago, Marene Landstrom, Magnus Wolf-Watz

Angew Chem Int Ed '

Fine tuning of chlorophyll spectra by protein-induced ring deformation , Dominika Bednarczyk, Orly Dym, Yoav Peleg, Vadivel Prabahar, and Dror Noy

BAMBEd Biochemistry and Molecular Biology Education

Acetylcholinesterase: Substrate traffic and inhibition, Mary G. Acheampong, Daviana E. DueÃ±o, Bobby K. Glover, Alafia A. Henry, Randol Mata, Marisa L. VanBrakle, Lars F. Westblade, Joel L. Sussman, Allison L. Granberry
Tutorial: How we get the oxygen we breathe, Jaime Prilusky, Eran Hodis
Betaâprime subunit of bacterial RNA polymerase, Catherine Louise Dornfeld, Mark Hoelzer, Steven Forst
Deoxyribonucleic Acid (DNA), Adithya Sagar, Karl Oberholser
Mammalian serine hydrolases, R. Jeremy Johnson, Andrew Bartels, Rachel Erkilla, Nicole Green, Steven Han Nathaniel Holt Melissa Jones Daniel Lange Kelly Maddalone Joshua Morris Ryan Mughmaw Derek O'Connor Nicole Risselmann Carter Sharp Dominique Stephens Audrey Wright Erica Yothment Gregory Zemtsov
Eukaryotic Protein Kinase Catalytic Domain, Alice C. Harmon
Gâprotein coupled receptors, R. Jeremy Johnson, Jacob Applegarth Steven Bennett Sydney Caskey Connor Coatney Kurt Corsbie Allison Cotter Daniel Cotter Alexis Coulis Heather Hansen Whitney Hart Cutter Koehler Andrew Koelper Stephanie Kuhlman Chandler Mitchell Blake Moskal Olivia Murfield Allie Paton Daniel Schemenauer Brittany Stankavich Clayton Taylor Brent Waibel L. Dean Williams
HMGâCoA reductase, David Canner
3D visualization and annotation of transcription factorâDNA readout modes, Ana Carolina Dantas Machado, Skyler B. Saleebyan, Bailey T. Holmes, Maria Karelina, Julia Tam, Sharon Y. Kim, Keziah H. Kim, Iris Dror, Eran Hodis, Eric Martz, Patricia A. Compeau, Remo Rohs
Coiledâcoil structure of keratins, Israel Hanukoglu, Liora Ezra
The large ribosomal subunit of Haloarcula marismortui, Wayne A. Decatur
Bovine pancreatic ribonuclease a, R. Jeremy Johnson, Mary Andorfer, Ashton Chaffee, Melanie Clark, Nathan Clarke, Grace Douglass, Elizabeth Ellis, Emily Fischer, Carissa Fuller, Lauren Garnett, Lexi Gehring, Laurel Heckman, Daniel Kroupa, Lin Liu, Deanna Proimos, Micah Raebel, Kristyn Shaw, Michael Slack, Diana Trautmann, Ben Trefilek
Phosphoinositide 3âkinase, David Canner
Ramachandran plots, Karl Oberholser
A practical guide to teaching with Proteopedia, Claudia Castro, R. Jeremy Johnson, Bruno Kieffer, John A. Means, Ann Taylor, Jason Telford, Lynmarie K. Thompson, Joel L. Sussman, Jaime Prilusky, Karsten Theis
Ricin, Ann Taylor
Rossmann fold: A beta-alpha-beta fold at dinucleotide binding sites, Israel Hanukoglu

BMC Bioorganic & Medicinal Chemistry

Identification of novel isocytosine derivatives as xanthine oxidase inhibitors from a set of virtual screening hits , Chandrika B-Rao, Asha Kulkarni-Almeida, Kamlesh V. Katkar, Smriti Khanna, Usha Ghosh, Ashish Keche, Pranay Shah, Ankita Srivastava, Vaidehi Korde, Kumar V. S. Nemmani, Nitin J. Deshmukh, Amol Dixit, Manoja K. Brahma, Umakant Bahirat, Lalit Doshi, Rajiv Sharma, H. Sivaramakrishnan

CHEMBIOINT Chemico-Biological Interactions

The four-helix bundle in cholinesterase dimers: structural and energetic determinants of stability, Dana A. Novichkova, Sofya V. Lushchekina, Orly Dym, Patrick Masson, Israel Silman and Joel L. Sussman
Molecular Dynamics Simulations of the Interaction of Mouse and Torpedo Acetylcholinesterase with Covalent Inhibitors Explain Their Differential Reactivity: Implications for Drug Design, Nellore Bhanu Chandar, Irena Efremenko, Israel Silman, Jan M. L. Martin, and Joel L. Sussman

Cell

Structural linkage between ligand discrimination and receptor activation by type I interferons , Christoph Thomas, Ignacio Moraga, Doron Levin, Peter O. Krutzik, Yulia Podoplelova, Angelica Trejo, Choongho Lee, Ganit Yarden, Susan E. Vleck, Jeffrey S. Glenn, Garry P. Nolan, Jacob Piehler, Gideon Schreiber, K. Christopher Garcia

FEBS Journal

Flexible regions govern promiscuous binding of IL-24 to receptors IL-20R1 and IL-22R1, JiÅÃ ZahradnÃk, Lucie KolÃ¡ÅovÃ¡, Yoav Peleg, Petr Kolenko, Silvie SvidenskÃ¡, Tatsiana Charnavets, Tamar Unger, Joel L. Sussman, and Bohdan Schneider

IUCrJ

A cytosine modification mechanism revealed by the ternary complex structure of deoxycytidylate hydroxymethylase from bacteriophage T4 with its cofactor and substrate, Si Hoon Park, Se Won Suh and Hyun Hyu Song
Structure of mammalian plasma fetuin-B and its mechanism of selective metallopeptidase inhibition, Anna Cuppari, Hagen KÃ¶rschgen, Dirk Fahrenkamp, Carlo Schmitz, Tibisay Guevara, Konstantin Karmilin, Michael Kuske, Mario Olf, Eileen Dietzel, Irene Yiallouros, Daniele de Sanctis, Theodoros Goulas, Ralf Weiskirchen, Willi Jahnen-Dechent, Julia Floehr, Walter StÃ¶cker, Luca Jovine and F. Xavier Gomis-RÃ¼th
Determination of the Molecular Basis for Coprogen Import by Gram Negative Bacteria, Rhys Grinter and Trevor Lithgow
Room-temperature photo-induced martensitic transformation in a protein crystal, Steven Dajnowicz, Patricia S. Langan, Kevin L. Weiss, Ilia N. Ivanov, and Andrey Kovalevsky
The structural characterisation of a glucosylglycerate hydrolase provides insights into the molecular mechanism of mycobacterial recovery from nitrogen starvation, Tatiana Barros Cereija, Susana Alarico, Eva C. LourenÃ§o, JosÃ© AntÃ³nio Manso, M. Rita Ventura, Nuno Empadinhas, Sandra Macedo-Ribeiro and Pedro JosÃ© Barbosa Pereira
Structural insights into conformational switching in latency-associated peptide between TGFÎ²-1 bound and unbound states, Timothy R. Stachowski, Mary E. Snell, and Edward H. Snell
Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals, Alexander M. Wolff, Iris D. Young, Raymond G. Sierra, Aaron S. Brewster, Michael W. Martynowycz, Eriko Nango, Michihiro Sugahara, Takanori Nakane, Kazutaka Ito, Andrew Aquila, Asmit Bhowmik, Justin T. Biel, Sergio Carbajo, Aina E. Cohen, Saul Cortez, Ana Gonzalez, Tomoya Hino, Dohyun Im, Jake D. Koralek, Minoru Kubo, Tomas S. Lazarou, Takashi Nomura, Shigeki Owada, Avi J. Samelson, Tomoyuki Tanaka, Rie Tanaka, Erin M. Thompson, Henry van den Bedem, Rahel A. Woldeyes, Fumiaki Yumoto, Wei Zhao, Kensuke Tono, SÃ©bastien Boutet, So Iwata, Tamir Gonen, Nicholas K. Sauter, James S. Fraser, Michael C. Thompson
Structure of the MICU1-MICU2 heterodimer provides insights into the gatekeeping threshold shift, Jongseo Park, Youngjin Lee, Taein Park, Jung Youn Kang, Sang A. Mun, Minwoo Jin, Jihyeong Yang and Soo Hyun Eom
Structural Definition of Polyspecific Compensatory Ligand Recognition by P-glycoprotein, Christina A. Le, Daniel S. Harvey and Stephen G. Aller
Structural insights into the effect of active site mutation on carbonic anhydrase catalytic mechanism, Jin Kyun Kim, Cheol Lee, Seon Woo Lim, Jacob T. Andring, Aniruddha Adhikari, Robert McKenna and Chae Un Kim
X-ray crystallography studies of RoAb13 bound to PIYDIN, a part of the CCR5 N-terminal domain, Lata Govada, Emmanuel Saridakis, Sean C. Kassen, Ahmad Bin-Ramzi, Rhodri Marc Morgan, Benjamin Chain, John R. Helliwell and Naomi E. Chayen
Observation of Substrate Diffusion and Ligand Binding in Enzyme Crystals using High Repetition Rate Mix-and-Inject Serial Crystallography, Suraj Pandey, George Calvey, Andrea M. Katz, Tek Narsingh Malla, Faisal H. M. Koua, Jose M. Martin-Garcia, Ishwor Poudyal, Jay-How Yang, Mohammad Vakili, Oleksandr Yefanov, Kara A. Zielinski, SaÅ¡a Bajt, Salah Awel, Katerina DÃ¶rner, Matthias Frank, Luca Gelisio, Rebecca Jernigan, Henry Kirkwood, Marco Kloos, Jayanath Koliyadu, Valerio Mariani, Mitchell D. Miller, Grant Mills, Garrett Nelson, Jose L. Olmos Jr., Alireza Sadri, Tokushi Sato, Alexandra Tolstikova, Weijun Xu, Abbas Ourmazd, John H. C. Spence, Peter Schwander, Anton Barty, Henry N. Chapman, Petra Fromme, Adrian P. Mancuso, George N. Phillips Jr., Richard Bean, Lois Pollack, Marius Schmidt
Crystal structures of PigF, an O-methyltransferase involved in prodigiosin-synthetic pathway, reveal an induce-fit substrates recognition mechanism, Shenshen Qiu, Dongqing Xu, Mengxue Xu, Huan Zhou, Ning Sun, Li Zhang, Mengmeng Zhao, Jianhua He, Tingting Ran, Bo Sun and Weiwu Wang
The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (Mpro), Ali Ebrahim, Blake T. Riley, Desigan Kumaran, Babak Andi, Martin R. Fuchs, Sean McSweeneyd, and Daniel A. Keedy
Organism Specific Differences in Binding of Ketoprofen to Serum Albumin, Mateusz P. Czub, Alan J. Stewart, Ivan G. Shabalin, and Wladek Minor
The ABC Toxin Complex from Yersinia entomophaga Can Package a Cytotoxin Expressed from an âOrphanâ Genetic Locus: the Structures of Both the RHS Shell and its Cargo., Jason N. Busby, Sarah Trevelyan, Cassandra L. Pegg, Edward D. Kerr, Benjamin L. Schulz, Irene Chassagnon, Michael J. Landsberg, Mitchell K. Weston, Mark R. H. Hurst, and J. Shaun Lott
From X-ray crystallographic structure to intrinsic thermodynamics of proteinâligand binding using carbonic anhydrase isozymes as a model system, Vaida Paketuryte-Latve, Alexey Smirnov, Elena Manakova, Lina Baranauskiene, Vytautas Petrauskas, Asta Zubriene, Jurgita Matuliene, Virginija Dudutiene, Edita Capkauskaite, Audrius Zaksauskas, Janis Leitans, Saulius Grazulis, Kaspars Tars and Daumantas Matulis
Crystal structure of a bacterial photoactivated adenylate cyclase determined at room temperature by serial femtosecond crystallography, Kapetanaki SM, Coquelle N, von Stetten D, Byrdin M, Rios-Santacruz R, Bean R, Bielecki J, Boudjelida M, Fekete Z, Grime GW, Han H, Hatton C, Kantamneni S, Kharitonov K, Kim C, Kloos M, Koua FHM, de Diego Martinez I, Melo D, Rane L, Round A, Round E, Sarma A, Schubert R, Schulz J, Sikorski M, Vakili M, Valerio J, Vitas J, de Wijn R, Wrona A, Zala N, Pearson A, DÃ¶rner K, SchirÃ² G, Garman EF, LukÃ¡cs A, Weik M.

JBIC Journal of Biological Inorganic Chemistry

Crystal structure of the zinc, cobalt and iron containing adenylate kinase from Desulfovibrio gigas: a novel metal containing adenylate kinase from Gram-negative bacteria, A. Mukhopadhyay, A.V. Kladova, S.A. Bursakov, O. Yu. Gavel, J.J. Calvete, V.L. Shnyrov, I. Moura, J.J.G. Moura, M.J. RomÃ£o, J. TrincÃ£o
Structure of Anticancer Ruthenium Half-Sandwich Complex Bound to Glycogen Synthase Kinase 3Ã, G. Atilla-Gocumen, L. Di Costanzo, E. Meggers
Bacterial ferrochelatase turns human: Tyr13 determines the apparent metal specificity of Bacillus subtilis ferrochelatase , Mattias D. Hansson â¢ Tobias Karlberg â¢ Christopher A. G. So Ìderberg â¢ Sreekanth Rajan â¢ Martin J. Warren â¢ Salam Al-Karadaghi â¢ Stephen E. J. Rigby â¢ Mats Hansson
Structural characterization of human S100A16, a low-affinity calcium binder , Elena Babini â¢ Ivano Bertini â¢ Valentina Borsi â¢ Vito Calderone â¢ Xiaoyu Hu â¢ Claudio Luchinat â¢ Giacomo Parigi
A Hyperactive Cobalt-Substituted Extradiol-Cleaving Catechol Dioxygenase , Andrew J. Fielding, Elena G. Kovaleva, Erik R. Farquhar, John D. Lipscomb and Lawrence Que
Sco Proteins are Involved in Electron Transfer Processes, Lucia Banci, Ivano Bertini, Simone Ciofi-Baffoni, Tatiana Kozyreva, Mirko Mori and Shenlin Wang
Structural and kinetic studies of imidazole binding to two members of the cytochrome c6 family reveal an important role for a conserved heme pocket residue , Badri S. Rajagopal, Michael T. Wilson, Derek S. Bendall, Christopher J. Howe and Jonathan A.R. Worrall
A hydrogen-bonding network formed by the B10-E7-E11 residues of a truncated hemoglobin from Tetrahymena pyriformis is critical for stability of bound oxygen and nitric oxide detoxification , Jotaro Igarashi, Kazuo Kobayashi and Ariki Matsuoka
Protein and metal cluster structure of the wheat metallothionein domain γ-Ec-1. The second part of the puzzle. , Jens Loebus, EstevÃ£o A. Peroza, Nancy BlÃ¼thgen, Thomas Fox, Wolfram Meyer Klaucke, Oliver Zerbe and Eva Freisinger
Crystal structures of the all cysteinyl coordinated D14C variant of Pyrococcus furiosus ferredoxin: [4Fe-4S] <-> [3Fe-4S] cluster conversion , Monika NÃ¸hr LÃ¸vgreen, Maja Martic, Michael S. Windahl, Hans E. M. Christensen and Pernille Harris
A Cryo-Crystallographic Time Course for Peroxide Reduction by Rubrerythrin from Pyrococcus furiosus , Bret Dillard, Jonathan Demick, Michael Adams and William Lanzilotta
ISC-like [2Fe-2S] ferredoxin (FdxB) dimer from Pseudomonas putida JCM 20004: Structural and electron nuclear double resonance characterization , Toshio Iwasaki, Reinhard Kappl, Gerhard Bracic, Nobutaka Shimizu, Daijiro Ohmori and Takashi Kumasaka
N-Butylisocyanide Oxidation at the [NiFe₄S₄OH_x]-cluster of CO Dehydrogenase , Jae-Hun Jeoung and Holger Dobbek
Multifaceted SlyD from Helicobacter pylori: implication in [NiFe] hydrogenase maturation , Tianfan Cheng, Hongyan Li, Wei Xia and Hongzhe Sun
Potent Inhibition of Dinuclear Zinc(II) Peptidase, an Aminopeptidase from Aeromonas proteolytica, by 8-Quinolinol Derivatives: Inhibitor Design Based on Zn2+ Fluorophores, Kinetic, and X-ray Crystallographic Study , Kengo Hanaya, Miho Suetsugu, Shinya Saijo, Ichiro Yamato, and Shin Aoki
Laue Crystal Structure of Shewanella oneidensis Cytochrome c Nitrite Reductase from a High-yield Expression System , Matthew Youngblut, Evan T. Judd, Vukica Srajer, Bilal Sayyed, Tyler Goelzer, Sean J. Elliott, Marius Schmidt and A. Andrew Pacheco
Peptidylglycine Î±-Hydroxylating Monooxygenase (PHM)-coordination of peroxide to Cu_M center. Structural and computational study , Katarzyna Rudzka, Diego M. Moreno, Betty Eipper, Richard Mains, Dario A. Estrin and L. Mario Amzel,
Solution structure and dynamics of human S100A14 , Ivano Bertini, Valentina Borsi, Linda Cerofolini, Soumyasri Das Gupta, Marco Fragai and Claudio Luchinat
Heterometallic [AgFe₃S₄] ferredoxin variants â synthesis, characterization and the first crystal structure of an engineered heterometallic iron-sulfur protein , Maja Martic, Ida NoÃ©mi Jakab-Simon, LÃ¦rke Tvedebrink Haahr, Wilfred Raymond Hagen and Hans Erik MÃ¸lager Christensen
The crystal structure of Sporosarcina pasteurii urease in a complex with citrate provides new hints for inhibitor design , Stefano Benini, Paulina Kosikowska, Michele Cianci, Luca Mazzei, Antonio Gonzalez Vara, Åukasz Berlicki, and Stefano Ciurli
The mechanism of copper uptake by tyrosinase from Bacillus megaterium , Margarita Kanteev, Mor Goldfeder, MichaÅ Chojnacki, Noam Adir, and Ayelet Fishman
The crystal structure of an extracellular catechol oxidase from the ascomycete fungus Aspergillus oryzae , Nina Hakulinen, Chiara Gasparetti, Heidi Kaljunen, Kristiina Kruus, and Juha Rouvinen
Selectivity of Ni(II) and Zn(II) binding to Sporosarcina pasteurii UreE, a metallo-chaperone in the urease assembly: a calorimetric and crystallographic study , Barbara Zambelli, Katarzyna Banaszak, Anna Merloni, Agnieszka Kiliszek, Wojciech Rypniewski, Stefano Luciano Ciurli
Solution structure and metal ion binding sites of the human CPEB3 ribozyme's P4 domain , Miriam Skilandat, Magdalena Rowinska-Zyrek and Roland K. O. Sigel
Synthesis, characterization and binding properties towards CT-DNA and Lipoxygenase, of mixed ligand silver(I) complexes with 2-mercapto-thiazole and its derivatives and triphenylphosphine. , L. Kyros, C.N. Banti, N. Kourkoumelis, M. Kubicki, I. Sainis and S.K. Hadjikakou
Fluoride inhibition of Sporosarcina pasteurii urease: structure and thermodynamics , Stefano Benini, Michele Cianci, Luca Mazzei and Stefano Ciurli
Aromatic aldehydes at the active site of Aldehyde Oxidoreductase from Desulfovibrio gigas: Reactivity and Molecular Details of the Enzyme-Substrate and Enzyme-Product Interactions , Correia HD, Marangon J, Brondino CD, Moura JJ, Romao MJ, Gonzalez PJ, Santos-Silva T
Crystallographic studies of [NiFe]-hydrogenase mutants: towards consensus structures for the elusive unready oxidized states , Anne Volbeda, Lydie Martin, Elodie Barbier, Oscar Gutierrez-Sanz, Antonio L. De Lacey, Pierre-Pol Liebgott, Sebastien Dementin, Marc Rousset, Juan Fontecilla-Camps
High-resolution crystal structure of Z-DNA in complex with Cr3+ cations , Pawel Drozdzal, Miroslaw Gilski, Ryszard Kierzek, Lechoslaw Lomozik, Mariusz Jaskolski
Structural Characterization of Metal Binding to a Cold-adapted Frataxin , MartÃn E. Noguera, Ernesto A. Roman, Juan B. Rigal, Alexandra Cousido-Siah, AndrÃ© Mitschler, Alberto Podjarny, and Javier Santos
Conformational control of the binding of diatomic gases to cytochrome câ , Andreea Manole, Demet Kekilli, Dimitri A. Svistunenko, Michael T. Wilson, Paul S. Dobbin, Michael A. Hough
Analyzing the Catalytic Role of Active Site Residues in the Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 , Salette Martinez, Rui Wu, Karoline Krzywda, Veronika Opalka, Hei Chan, Dali Liu, and Richard C. Holz
Structural characterization of zinc-bound Zmp1, a zinc-dependent metalloprotease secreted by Clostridium difficile , Jeffrey T. Rubino, Manuele Martinelli, Francesca Cantini, Andrea Castagnetti, Rosanna Leuzzi, Lucia Banci and Maria Scarselli

JBSD Journal of Biomolecular Structure and Dynamics

An Insight to the Dynamics of Conserved Water Mediated Salt Bridge Interaction and Inter-Domain Recognition in hIMPDH Isoforms , Hridoy R Bairagya and Bishnu P Mukhopadhyay
Elucidation by NMR solution of neurotensin in Small Unilamellar Vesicle environment: molecular surveys for neurotensin receptor recognition , GrÃ©gory Da Costa, Arnaud Bondon, Olivier Delalande, Liza Mouret, Jean-Pierre Monti
Gating and conduction of nano-channel forming proteins, a computational approach , A.B. Besya, H. Mobasheri, M.R. Ejtehadi
Evidence-based docking of the urease activation complex , Rodrigo Ligabue-Braun, Rafael Real-Guerra, CÃ©lia Regina Carlini, Hugo Verli
Influence of divalent magnesium ion on DNA: molecular dynamics simulation studies , Sanchita Mukherjee and Dhananjay Bhattacharyya
Dominant-negative Effects in Prion Diseases: Insights from Molecular Dynamics Simulations on Mouse Prion Protein Chimeras , Xiaojing Cong, Salvatore Bongarzone, Gabriele Giachin, Giulia Rossetti, Paolo Carloni, Giuseppe Legname
Protein flexibility and conformational states of Leishmania antigen eIF-4A: Identification of a novel plausible protein adjuvant using comparative genomics and molecular modeling , Ning-Ning Wei, Adel Hamza, Ce Hao, Trudy Johnson-Scalise, Zhilong Xiu, Frederick Naftolin, Chang-Guo Zhan
Docking and molecular dynamics studies of peptide inhibitors of ornithine decarboxylase: a rate-limiting enzyme for the metabolism of Fusarium solani , Sanchita, Rashi Chauhan, Garima Soni, Babu Sudhamalla, Ashok Sharma
Carbon monoxide binding to the heme group at the dimeric interface modulates structure and copper accessibility in the Cu,Zn superoxide dismutase from Haemophilus ducreyi: in silico and in vitro evidences , Giovanni Chillemi, Serena De Santis, Mattia Falconi, Giordano Mancini, Valentina Migliorati, Andrea Battistoni, Francesca Pacello, Alessandro Desideri, Paola DâAngelo
Para-(benzoyl)-phenylalanine as a potential inhibitor against LpxC of Leptospira spp.: Homology modeling, docking and molecular dynamics study , Dibyabhaba Pradhan, Vani Priyadarshini, Manne Munikumar, Sandeep Swargam, Amineni Umamaheswari & Aparna Bitla
Drug resistance mechanism of PncA in Mycobacterium Tuberculosis , Vidya Rajendran and Rao Sethumadhavan
Analysis of DeltaâNotch interaction by molecular modeling and molecular dynamic simulation studies , Riddhi Majumder, Sujata Roy, Ashoke Ranjan Thakur
Mechanism of BAG1 repair on Parkinsonâs disease-linked DJ1 mutation , Calvin Yu-Chian Chen
Traditional Chinese medicine as dual guardians against hypertension and cancer? , Weng Ieong Tou, Calvin Yu-Chian Chen
The molecular origin of the MMR-dependent apoptosis pathway from dynamics analysis of MutSÎ±-DNA complexes , Lacramioara Negureanu, Freddie R. Salsbury
The extracellular subunit interface of the 5-HT3 receptors: a computational alanine scanning mutagenesis study , Francesca De Rienzo, ArmÃ©nio J. Moura Barbosa, Marta A.S. Perez, Pedro A. Fernandes, Maria J. Ramos, Maria Cristina Menziani
DNA Conformation and Energy in Nucleosome Core: A Theoretical Approach , Davood Norouzi and Farshid Mohammad-Rafiee
Molecular modeling study for conformational changes of Sirtuin 2 due to substrate and inhibitor binding , Sugunadevi Sakkiah, Meganathan Chandrasekaran, Yuno Lee, Songmi Kim, Keun Woo Lee
Crystal structure of the CN-hydrolase SA0302 from the pathogenic bacterium Staphylococcus aureus belonging to the Nit and NitFhit Branch of the nitrilase superfamily , Roni D. Gordon, Wei Qiu, Vladimir Romanov, Kim Lam, Maria Soloveychik, Diana Benetteraj, Kevin P. Battaile, Yuri N. Chirgadze, Emil F. Pai, and Nickolay Y. Chirgadze
Insight into TPMT*23 Mutation Mis-folding Using Molecular Dynamics Simulation and Protein Structure Analysis , Sofiene Larif, Chaker Ben Salem, Zohra Soua, Houssem Hmouda, Kamel Bouraoui
Identification of structural motifs in the E2 glycoprotein of Chikungunya involved in virus - host interaction , J. Asnet Mary, R. Paramasivan, B.K. Tyagi, Surender Mohan and R. Shenbagarathai
Molecular dynamics simulations of the thermal stability of tteRBP and ecRBP , Xian-li Feng, Xi Zhao, Hui Yu, Tie-dong Sun, Xu-ri Huang
Molecular Dynamics Simulation to Investigate the Impact of Disulfide Bond Formation on Conformational Stability of Chicken Cystatin I66Q Mutant , Jianwei He, Linan Xu, Zhiyuan Zou, Nobuhiro Ueyama, Hui Li, Akio Kato, Gary W. Jones, Youtao Song
Insights into the drug resistance induced by the BaDHPS mutations: molecular dynamic simulations and MM/GBSA studies , Wen-Ting Chu, Ji-Long Zhang, Qing-Chuan Zheng, Lin Chen, Qiao Xue, and Hong-Xing Zhang
Remarkable Disparity in Mechanical Response among the Extracellular Domains of Type I and II Cadherins , Liu Ruchuan, Fei Wu and Jean Paul Thiery
Investigation on the Site-Selective Binding of Bovine Serum Albumin by Erlotinib Hydrochloride , Yan Liu, Mingmao Chen, Zhipu Luo, Jingjing Lin, Ling Song
Interhelical loops within the bHLH domain are determinant in maintaining TWIST1-DNA complexes , Charlotte Bouard, Raphael Terreux, Jennifer Hope, Julie Anne Chemelle, Alain Puisieux, StÃ©phane Ansieau, Lea Payen
Investigation of Silent Information Regulator 1 (Sirt1) Agonists from Traditional Chinese Medicine , Kuan-Chung Chen, Yi-Ru Jian, Mao-Feng Sun, Tung-Ti Chang, Cheng-Chun Lee & Calvin Yu-Chian Chen
Han ethnicity-specific type 2 diabetic treatment from traditional Chinese medicine? , Kuan-Chung Chen, Su-Sen Chang, Fuu-Jen Tsai, Calvin Yu-Chian Chen
Conformational dynamics of full-length inducible human Hsp70 derived from microsecond molecular dynamics simulations in explicit solvent , Adrien NicolaÃ¯, Patrice Delarue and Patrick Senet
Non-specificity and synergy at the binding site of the carboplatin-induced DNA adduct via molecular dynamics simulations of the MutSÎ±-DNA recognition complex , Lacramioara Negureanu & Freddie Salsbury, Jr
Cooperative Stabilization of Zn²⁺: DNA Complexes Through Netropsin Binding in the Minor Groove of FdU-Substituted DNA , Supratim Ghosh, Freddie R. Salsbury Jr., David A. Horita and William H. Gmeiner
Probing the Structure of Mycobacterium tuberculosis MbtA: Model Validation Using Molecular Dynamics Simulations and Docking Studies , Lakshmi Maganti, Open Source Drug Discovery Consortium & Nanda Ghoshal
Systematic investigation of predicted effect of nonsynonymous SNPs in human prion protein gene: A molecular modeling and molecular dynamics study , Samad Jahandideha & Degui Zhia
A Possible Strategy against Head and Neck Cancer: In Silico. Investigation of Three-in-One inhibitors , Yung-An Tsou, Kuan-Chung Chen, Su-Sen Chang, Yeong-Ray Wen, Calvin Yu-Chian Chen
Structural Insights into the South African HIV-1 Subtype C Protease: Impact of hinge region dynamics and flap flexibility in drug resistance , Previn Naicker, Ikechukwu Achilonu, Sylvia Fanucchi, Manuel Fernandes, Mahmoud A.A. Ibrahim, Heini W. Dirr, Mahmoud E.S. Soliman, and Yasien Sayed
Interaction of Piscidin-1 with Zwitterionic Versus Anionic Membranes: a Comparative Molecular Dynamics Study , Arezoo Rahmanpour; Mohammad Mehdi Ghahremanpour; Faramarz Mehrnejad, Majid Erfani Moghaddam
Memory-Enhancement by Traditional Chinese Medicine? , I-Chi Hung, Su-sen Chang, Pei-Chun, Chang, Cheng-Chun Lee, Calvin Yu-Chian Chen
The remarkable efficiency of a Pin-II proteinase inhibitor sans two conserved disulfide bonds is due to enhanced flexibility and hydrogen-bond density in the reactive loop , Rakesh S. Joshi, Manasi Mishra, Vaijayanti A. Tamhane, Anirban Ghosh, Uddhavesh Sonavane, C. G. Suresh, Rajendra Joshi, Vidya S. Gupta and Ashok P. Giri
Traditional Chinese medicine application in HIV: An in silico study , Hung-Jin Huanga, Yi-Ru Jianb, Calvin Yu-Chian Chen
Molecular Mechanism of HIV-1 gp120 Mutations That Reduce CD4 Binding Affinity , Kristin Kassler and Heinrich Sticht

JMB Journal of Molecular Biology

Cyt1Aa Toxin: High Resolution Structure Reveals Implications for its Membrane-Perforating Function , Cohen S, Albeck S, Ben-Dov E, Cahan R, Firer M, Zaritsky A, Dym O.
Catalytic versatility and backups in enzyme active sites: The case of serum paraoxanase 1 , Moshe Ben-David, Mikael Elias, Jean-Jacques Filippi, Elisabet Dunach, Israel Silman, Joel Sussman and Dan Tawfik, PhD
Catalytic metal ion rearrangements underline promiscuity and evolvability of a metalloenzyme , Moshe Ben-ÂDavid, Grzegorz Wieczorek, Mikael Elias, Israel Silman, Joel L. Sussman and Dan S. Tawfik

JMedChem Journal of Medicinal Chemistry

Structure of estradiol metal chelate and estrogen receptor complex: The basis for designing a new class of SERMs , Min-Jun Li, Harry M. Greenblatt, Orly Dym, Shira Albeck, Adi Pais, Chidambaram Gunanathan, David Milstein, Hadassa Degani, and Joel L. Sussman

JSB Journal of Structural Biology

Structural and functional insights into a dodecameric molecular machine â The RuvBL1/RuvBL2 complex , Sabine Gorynia, Tiago M. Bandeiras, Filipa G. Pinho, Colin E. McVey, Clemens Vonrhein, Adam Round, Dmitri I. Svergun, Peter Donner, Pedro M. Matias and Maria ArmÃ©nia Carrondo

MicroPubl Biol MicroPublication Biology

Biochemical and structural characterization of the flavodoxin-like domain of the Schizosaccharomyces japonicus putative tRNAPhe 4-demethylwyosine synthase TYW1 in complex with FMN, Ljiljana SjekloÄa, Adrian R. FerrÃ©-DâAmarÃ©
Gossypium hirsutum gene of unknown function, Gohir.A02G044702.1, encodes a potential B3 Transcription Factor of the REM subfamily, Michael Allen, Amanda M. Hulse-Kemp, Amanda R. Storm
The SSU Processome Component Utp25p is a Pseudohelicase, Rafe Helwer and J. Michael Charette
Gossypium hirsutum gene of unknown function, Gohir.A02G039501.1, encodes a potential DNA-binding ALOG protein involved in gene regulation, Jonathan Zirkel, Amanda M. Hulse-Kemp, Amanda R. Storm
Gossypium hirsutum gene Gohir.A03G007700.1 encodes a potential VAN3-binding protein with a phosphoinositide-binding site, Emma R. Smith, Lauryn R. Caulley, Amanda M. Hulse-Kemp, Amanda R Storm, Angela K. Stoeckman
Quaternary structure analysis of IRE1, Samirul Bashir, Debnath Pal, Ozaira Qadri, Mariam Banday, and Khalid Majid Fazili
Gossypium hirsutum gene of unknown function Gohir.A03G0737001 encodes a potential Chaperone-like Protein of protochlorophyllide oxidoreductase (CPP1), Alana N. Osborne, Andrew Osagiede, Amanda R. Storm, Amanda M. Hulse-Kemp, Angela K. Stoeckman
Gossypium hirsutum gene of unknown function Gohir.A02G131900 encodes a potential plant-specific, dual-domain exo-1,3-Î²-glucosidase, Gillian Hernandez, Amanda M Hulse-Kemp, and Amanda R Storm

Molecular Cell '

Automated computational design of human enzymes for high bacterial expression and stability , Adi Goldenzweig, Moshe Goldsmith, Shannon E Hill, Or Gertman, Paola Laurino, Yacov Ashani, Orly Dym, Tamar Unger, Shira Albeck, Jaime Prilusky, Raquel L Lieberman, Amir Aharoni, Israel Silman, Joel L Sussman, Dan S Tawfik and Sarel J Fleishman
Automated design of efficient and functionally diverse enzyme repertoires , Olga Khersonsky, Rosalie Lipsh, Ziv Avizemer, Yacov Ashani, Moshe Goldsmith, Haim Leader, Orly Dym, Shelly Rogotner, Devin L. Trudeau, Jaime Prilusky, Pep Amengual-Rigo, Victor Guallar, Dan S. Tawfik, and Sarel J. Fleishman