4QXM

Crystal structure of the InhA:GSK_SB713 complex

Summary for 4QXM

• Entry DOI: 10.2210/pdb4qxm/pdb
• Related: 3oew
• Descriptor: Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide, ... (4 entities in total)
• Functional Keywords: rossman fold, enoyl-acp reductase, nadh binding, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• Biological source: Mycobacterium tuberculosis H37Rv
• Total number of polymer chains: 4
• Total formula weight: 117616.50

Authors

Gulten, G.,Sacchettini, J.C. (deposition date: 2014-07-21, release date: 2015-07-22, Last modification date: 2023-09-20)

• Primary citation: 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.; N-Benzyl-4-((heteroaryl)methyl)benzamides: A New Class of Direct NADH-Dependent 2-trans Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors with Antitubercular Activity.; Chemmedchem, 11:687-701, 2016; PubMed: 26934341; DOI: 10.1002/cmdc.201600020

Experimental method

X-RAY DIFFRACTION (2.196 Å)