5oir
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==InhA (T2A mutant) complexed with 2,6-Dimethyl-3-(1-(pyrimidin-2-yl)piperidin-4-yl)pyridin-4(1H)-one== | |
| + | <StructureSection load='5oir' size='340' side='right' caption='[[5oir]], [[Resolution|resolution]] 1.97Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5oir]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OIR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5OIR FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=9W8:2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one'>9W8</scene>, <scene name='pdbligand=ETX:2-ETHOXYETHANOL'>ETX</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr> | ||
| + | <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Enoyl-[acyl-carrier-protein]_reductase_(NADH) Enoyl-[acyl-carrier-protein] reductase (NADH)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.9 1.3.1.9] </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=5oir FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5oir OCA], [http://pdbe.org/5oir PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5oir RCSB], [http://www.ebi.ac.uk/pdbsum/5oir PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5oir ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Our findings reported herein, provide support for the benefits of including functional group complexity (FGC) within fragments when screening against protein targets such as Mycobacterium tuberculosis InhA. We show that InhA fragment actives with FGC maintained their binding pose during elaboration. Furthermore, weak fragment hits with functional group handles also allowed for facile fragment elaboration to afford novel and potent InhA inhibitors with good ligand efficiency metrics for optimization. | ||
| - | + | Screening of a novel fragment library with functional complexity against Mycobacterium tuberculosis InhA.,Prati F, Zuccotto F, Fletcher D, Convery MA, Fernandez-Menendez R, Bates R, Encinas L, Zeng J, Chung CW, De Dios Anton P, Mendoza-Losana A, Mackenzie C, Green SR, Huggett M, Barros D, Wyatt PG, Ray PC ChemMedChem. 2018 Feb 5. doi: 10.1002/cmdc.201700774. PMID:29399991<ref>PMID:29399991</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| - | [[Category: | + | <div class="pdbe-citations 5oir" style="background-color:#fffaf0;"></div> |
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Convery, M A]] | ||
| + | [[Category: Complex]] | ||
| + | [[Category: Fragment based drug discovery]] | ||
| + | [[Category: Inhibitor]] | ||
| + | [[Category: Oxidoreductase]] | ||
| + | [[Category: Tuberculosis]] | ||
Revision as of 06:26, 15 February 2018
InhA (T2A mutant) complexed with 2,6-Dimethyl-3-(1-(pyrimidin-2-yl)piperidin-4-yl)pyridin-4(1H)-one
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