6sql
From Proteopedia
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==Crystal structure of M. tuberculosis InhA in complex with NAD+ and N-(3-(aminomethyl)phenyl)-5-chloro-3-methylbenzo[b]thiophene-2-sulfonamide== | ==Crystal structure of M. tuberculosis InhA in complex with NAD+ and N-(3-(aminomethyl)phenyl)-5-chloro-3-methylbenzo[b]thiophene-2-sulfonamide== | ||
| - | <StructureSection load='6sql' size='340' side='right'caption='[[6sql]]' scene=''> | + | <StructureSection load='6sql' size='340' side='right'caption='[[6sql]], [[Resolution|resolution]] 2.35Å' scene=''> |
== Structural highlights == | == Structural highlights == | ||
| - | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6SQL OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6SQL FirstGlance]. <br> | + | <table><tr><td colspan='2'>[[6sql]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Myctu Myctu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6SQL OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6SQL FirstGlance]. <br> |
| - | </td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6sql FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6sql OCA], [http://pdbe.org/6sql PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6sql RCSB], [http://www.ebi.ac.uk/pdbsum/6sql PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6sql ProSAT]</span></td></tr> | + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=LTK:~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide'>LTK</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene></td></tr> |
| + | <tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">inhA, Rv1484, MTCY277.05 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=83332 MYCTU])</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://proteopedia.org/fgij/fg.htm?mol=6sql FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6sql OCA], [http://pdbe.org/6sql PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6sql RCSB], [http://www.ebi.ac.uk/pdbsum/6sql PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6sql ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Tuberculosis (TB) remains a leading cause of mortality among infectious diseases worldwide. InhA has been the focus of numerous drug discovery efforts as this is the target of the first line pro-drug isoniazid. However, with resistance to this drug becoming more common, the aim has been to find new clinical candidates that directly inhibit this enzyme and that do not require activation by the catalase peroxidase KatG, thus circumventing the majority of the resistance mechanisms. In this work, the screening and validation of a fragment library are described, and the development of the fragment hits using a fragment growing strategy was employed, which led to the development of InhA inhibitors with affinities of up to 250 nM. | ||
| + | |||
| + | Fragment-Based Design of Mycobacterium tuberculosis InhA Inhibitors.,Sabbah M, Mendes V, Vistal RG, Dias DMG, Zahorszka M, Mikusova K, Kordulakova J, Coyne AG, Blundell TL, Abell C J Med Chem. 2020 Apr 15. doi: 10.1021/acs.jmedchem.0c00007. PMID:32240584<ref>PMID:32240584</ref> | ||
| + | |||
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 6sql" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
| - | [[Category: Abell C]] | + | [[Category: Myctu]] |
| - | [[Category: Blundell | + | [[Category: Abell, C]] |
| - | [[Category: Coyne | + | [[Category: Blundell, T L]] |
| - | [[Category: Mendes V]] | + | [[Category: Coyne, A G]] |
| - | [[Category: Sabbah M]] | + | [[Category: Mendes, V]] |
| + | [[Category: Sabbah, M]] | ||
| + | [[Category: Inha]] | ||
| + | [[Category: Oxidoreductase]] | ||
Revision as of 07:05, 29 April 2020
Crystal structure of M. tuberculosis InhA in complex with NAD+ and N-(3-(aminomethyl)phenyl)-5-chloro-3-methylbenzo[b]thiophene-2-sulfonamide
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Categories: Large Structures | Myctu | Abell, C | Blundell, T L | Coyne, A G | Mendes, V | Sabbah, M | Inha | Oxidoreductase
