4OXN

Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA

Summary for 4OXN

• Entry DOI: 10.2210/pdb4oxn/pdb
• Related: 4OXK
• Descriptor: Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium, ... (7 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: 2
• Total formula weight: 65952.15

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; PubMed: 24527857; DOI: 10.1021/cb400896g

Experimental method

X-RAY DIFFRACTION (2.2926 Å)