4OXK

Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer

Summary for 4OXK

Entry DOI	10.2210/pdb4oxk/pdb
Descriptor	Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium, ... (5 entities in total)
Functional Keywords	bacterial fatty acid biosynthesis, conformational profile of enzyme-inhibitor complex, inhibition kinetics, substrate-binding loop refolding, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological source	Mycobacterium tuberculosis
Total number of polymer chains	4
Total formula weight	127374.66
Authors	Li, H.J.,Pan, P.,Lai, C.T.,Liu, N.,Garcia-Diaz, M.,Simmerling, C.,Tonge, P.J. (deposition date: 2014-02-05, release date: 2014-04-30, Last modification date: 2023-09-27)
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 (1.8429 Å)

Structure validation