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TitleDiscovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 60, Page 226-234, Year 2020
Publish dateApr 4, 2019 (structure data deposition date)
AuthorsKamsri, P. / Hanwarinroj, C. / Phusi, N. / Pornprom, T. / Chayajarus, K. / Punkvang, A. / Suttipanta, N. / Srimanote, P. / Suttisintong, K. / Songsiriritthigul, C. ...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.
External linksJ. Chem. Inf. Model. / PubMed:31820972
MethodsX-ray diffraction
Resolution1.75 Å
Structure data

PDB-6r9w:
Crystal structure of InhA in complex with AP-124 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

ChemComp-JVZ:
(2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol

ChemComp-NAD:
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM

ChemComp-HOH:
WATER

Source
  • mycobacterium tuberculosis h37rv (bacteria)
KeywordsOXIDOREDUCTASE / Inhibitor / complex / antibiotic resistance

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