6mny
From Proteopedia
(Difference between revisions)
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| - | '''Unreleased structure''' | ||
| - | + | ==Crystal structure of mouse BTK kinase domain in complex with compound 9a== | |
| + | <StructureSection load='6mny' size='340' side='right' caption='[[6mny]], [[Resolution|resolution]] 2.80Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[6mny]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6MNY OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6MNY FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=JVP:5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide'>JVP</scene></td></tr> | ||
| + | <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Non-specific_protein-tyrosine_kinase Non-specific protein-tyrosine kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.10.2 2.7.10.2] </span></td></tr> | ||
| + | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6mny FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6mny OCA], [http://pdbe.org/6mny PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6mny RCSB], [http://www.ebi.ac.uk/pdbsum/6mny PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6mny ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Potent covalent inhibitors of Bruton's tyrosine kinase (BTK) based on an aminopyrazole carboxamide scaffold have been identified. Compared to acrylamide-based covalent reactive groups leading to irreversible protein adducts, cyanamide-based reversible-covalent inhibitors provided the highest combined BTK potency and EGFR selectivity. The cyanamide covalent mechanism with BTK was confirmed through enzyme kinetic, NMR, MS, and X-ray crystallographic studies. The lead cyanamide-based inhibitors demonstrated excellent kinome selectivity and rat pharmacokinetic properties. | ||
| - | + | Aminopyrazole Carboxamide Bruton's Tyrosine Kinase Inhibitors. Irreversible to Reversible Covalent Reactive Group Tuning.,Schnute ME, Benoit SE, Buchler IP, Caspers N, Grapperhaus ML, Han S, Hotchandani R, Huang N, Hughes RO, Juba BM, Kim KH, Liu E, McCarthy E, Messing D, Miyashiro JS, Mohan S, O'Connell TN, Ohren JF, Parikh MD, Schmidt M, Selness SR, Springer JR, Thanabal V, Trujillo JI, Walker DP, Wan ZK, Withka JM, Wittwer AJ, Wood NL, Xing L, Zapf CW, Douhan J 3rd ACS Med Chem Lett. 2018 Dec 3;10(1):80-85. doi: 10.1021/acsmedchemlett.8b00461., eCollection 2019 Jan 10. PMID:30655951<ref>PMID:30655951</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| + | <div class="pdbe-citations 6mny" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Non-specific protein-tyrosine kinase]] | ||
[[Category: Caspers, N]] | [[Category: Caspers, N]] | ||
| - | [[Category: Ohren, J.O]] | ||
[[Category: Han, S]] | [[Category: Han, S]] | ||
| + | [[Category: Ohren, J O]] | ||
| + | [[Category: Drug design]] | ||
| + | [[Category: Kinase]] | ||
| + | [[Category: Transferase]] | ||
Revision as of 08:43, 30 January 2019
Crystal structure of mouse BTK kinase domain in complex with compound 9a
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