6R9W

Crystal structure of InhA in complex with AP-124 inhibitor

Summary for 6R9W

• Entry DOI: 10.2210/pdb6r9w/pdb
• Descriptor: Enoyl-[acyl-carrier-protein] reductase [NADH], (2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... (4 entities in total)
• Functional Keywords: inhibitor, complex, oxidoreductase, antibiotic resistance
• Biological source: Mycobacterium tuberculosis H37Rv
• Total number of polymer chains: 6
• Total formula weight: 177311.27

Authors

Takebayashi, Y.,Hinchliffe, P.,Spencer, J. (deposition date: 2019-04-04, release date: 2019-12-25, Last modification date: 2024-01-24)

• Primary citation: Kamsri, P.,Hanwarinroj, C.,Phusi, N.,Pornprom, T.,Chayajarus, K.,Punkvang, A.,Suttipanta, N.,Srimanote, P.,Suttisintong, K.,Songsiriritthigul, C.,Saparpakorn, P.,Hannongbua, S.,Rattanabunyong, S.,Seetaha, S.,Choowongkomon, K.,Sureram, S.,Kittakoop, P.,Hongmanee, P.,Santanirand, P.,Chen, Z.,Zhu, W.,Blood, R.A.,Takebayashi, Y.,Hinchliffe, P.,Mulholland, A.J.,Spencer, J.,Pungpo, P.; Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography.; J.Chem.Inf.Model., 60:226-234, 2020; PubMed: 31820972; DOI: 10.1021/acs.jcim.9b00918

Experimental method

X-RAY DIFFRACTION (1.75 Å)