4OHU

Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92

Summary for 4OHU

Entry DOI	10.2210/pdb4ohu/pdb
Related	4OIM
Descriptor	Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 2-(2-bromophenoxy)-5-hexylphenol, ... (4 entities in total)
Functional Keywords	catalysis, inhibition, slow-onset inhibition, induced-fit, conformational change, simulation, binding pathway, binding energy, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological source	Mycobacterium tuberculosis
Total number of polymer chains	4
Total formula weight	126955.27
Authors	Li, H.J.,Pan, P.,Lai, C.T.,Liu, N.,Yu, W.,Garcia-Diaz, M.,Simmerling, C.,Tonge, P.J. (deposition date: 2014-01-18, release date: 2014-04-30, Last modification date: 2023-09-20)
Primary citation	Li, H.J.,Lai, C.T.,Pan, P.,Yu, W.,Liu, N.,Bommineni, G.R.,Garcia-Diaz, M.,Simmerling, C.,Tonge, P.J. A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA. Acs Chem.Biol., 9:986-993, 2014 Cited by PubMed: 24527857 DOI: 10.1021/cb400896g PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.598 Å)

Structure validation