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TitleN-Benzyl-4-((heteroaryl)methyl)benzamides: A New Class of Direct NADH-Dependent 2-trans Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors with Antitubercular Activity.
Journal, issue, pagesChemmedchem, Vol. 11, Page 687-701, Year 2016
Publish dateJul 21, 2014 (structure data deposition date)
AuthorsGuardia, A. / Gulten, G. / Fernandez, R. / Gomez, J. / Wang, F. / Convery, M. / Blanco, D. / Martinez, M. / Perez-Herran, E. / Alonso, M. ...Guardia, A. / Gulten, G. / Fernandez, R. / Gomez, J. / Wang, F. / Convery, M. / Blanco, D. / Martinez, M. / Perez-Herran, E. / Alonso, M. / Ortega, F. / Rullas, J. / Calvo, D. / Mata, L. / Young, R. / Sacchettini, J.C. / Mendoza-Losana, A. / Remuinan, M. / Ballell Pages, L. / Castro-Pichel, J.
External linksChemmedchem / PubMed:26934341
MethodsX-ray diffraction
Resolution2.196 Å
Structure data

PDB-4qxm:
Crystal structure of the InhA:GSK_SB713 complex
Method: X-RAY DIFFRACTION / Resolution: 2.196 Å

Chemicals

ChemComp-NAD:
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM

ChemComp-713:
N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

ChemComp-HOH:
WATER

Source
  • mycobacterium tuberculosis h37rv (bacteria)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / Rossman fold / enoyl-ACP reductase / NADH binding / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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