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==InhA (T2A mutant) complexed with 5-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-amine== | ==InhA (T2A mutant) complexed with 5-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-amine== | ||
<StructureSection load='5oit' size='340' side='right' caption='[[5oit]], [[Resolution|resolution]] 2.58Å' scene=''> | <StructureSection load='5oit' size='340' side='right'caption='[[5oit]], [[Resolution|resolution]] 2.58Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[5oit]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OIT OCA]. For a <b>guided tour on the structure components</b> use [ | <table><tr><td colspan='2'>[[5oit]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycobacterium_tuberculosis_H37Rv Mycobacterium tuberculosis H37Rv]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OIT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5OIT FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=9WH:5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine'>9WH</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.58Å</td></tr> | ||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=9WH:5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine'>9WH</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene></td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[ | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5oit FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5oit OCA], [https://pdbe.org/5oit PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5oit RCSB], [https://www.ebi.ac.uk/pdbsum/5oit PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5oit ProSAT]</span></td></tr> | ||
</table> | </table> | ||
== Function == | |||
[https://www.uniprot.org/uniprot/INHA_MYCTU INHA_MYCTU] | |||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
== Publication Abstract from PubMed == | == Publication Abstract from PubMed == | ||
| Line 17: | Line 19: | ||
</div> | </div> | ||
<div class="pdbe-citations 5oit" style="background-color:#fffaf0;"></div> | <div class="pdbe-citations 5oit" style="background-color:#fffaf0;"></div> | ||
==See Also== | |||
*[[Enoyl-Acyl-Carrier Protein Reductase 3D structures|Enoyl-Acyl-Carrier Protein Reductase 3D structures]] | |||
== References == | == References == | ||
<references/> | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: | [[Category: Large Structures]] | ||
[[Category: | [[Category: Mycobacterium tuberculosis H37Rv]] | ||
[[Category: | [[Category: Convery MA]] | ||
Latest revision as of 19:51, 13 December 2023
InhA (T2A mutant) complexed with 5-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-amineInhA (T2A mutant) complexed with 5-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-amine
Structural highlights
FunctionPublication Abstract from PubMedOur 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[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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