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Structure paper

TitleMethyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 8533-, Year 2013
Publish dateMay 31, 2013 (structure data deposition date)
AuthorsShirude, P.S. / Madhavapeddi, P. / Naik, M. / Murugan, K. / Shinde, V. / Nandishaiah, R. / Bhat, J. / Kumar, A. / Hameed, S. / Holdgate, G. ...Shirude, P.S. / Madhavapeddi, P. / Naik, M. / Murugan, K. / Shinde, V. / Nandishaiah, R. / Bhat, J. / Kumar, A. / Hameed, S. / Holdgate, G. / Davies, G. / Mcmiken, H. / Hegde, N. / Ambady, A. / Venkatraman, J. / Panda, M. / Bandodkar, B. / Sambandamurthy, V.K. / Read, J.A.
External linksJ. Med. Chem. / PubMed:24107081
MethodsX-ray diffraction
Resolution1.89 - 2.05 Å
Structure data

PDB-4bqp:
Mtb InhA complex with Methyl-thiazole compound 7
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-4bqr:
Mtb InhA complex with Methyl-thiazole compound 11
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

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

ChemComp-NA:
Unknown entry

ChemComp-VMY:
(1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL

ChemComp-HOH:
WATER

ChemComp-IBH:
(NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsOXIDOREDUCTASE / ACP ENOYL REDUCTASE / METHYL-THIAZOLE

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