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Structure paper

TitleHitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
Journal, issue, pagesTo be Published
Publish dateAug 5, 2014 (structure data deposition date)
AuthorsMadhavapeddi, P. / Kale, R.R. / Cowen, S.D. / Ghorpade, S.R. / Davies, G. / Bellale, E.V. / Kale, M.G. / Srivastava, A. / Spadola, L. / Kawatkar, A. ...Madhavapeddi, P. / Kale, R.R. / Cowen, S.D. / Ghorpade, S.R. / Davies, G. / Bellale, E.V. / Kale, M.G. / Srivastava, A. / Spadola, L. / Kawatkar, A. / Raichurkar, A.V. / Tonge, M. / Nandishaiah, R. / Guptha, S. / Narayan, A. / Gingell, H. / Plant, D. / Landge, S. / Menasinakai, S. / Prabhakar, K.R. / Achar, V. / Ambady, A. / Sambandamurthy, V.K. / Ramachandran, V. / Panduga, V. / Reddy, J. / Kumar, C.N.N. / Kaur, P. / Shandil, R. / Iyer, P.S. / Narayanan, S. / Read, J.A.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.73 - 1.99 Å
Structure data

PDB-4uvd:
Discovery of pyrimidine isoxazoles InhA in complex with compound 6
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-4uve:
Discovery of pyrimidine isoxazoles InhA in complex with compound 9
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-4uvg:
Discovery of pyrimidine isoxazoles InhA in complex with compound 15
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-4uvh:
Discovery of pyrimidine isoxazoles InhA in complex with compound 10
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-4uvi:
Discovery of pyrimidine isoxazoles InhA in complex with compound 23
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

Chemicals

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

ChemComp-MG:
Unknown entry

ChemComp-HRW:
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide

ChemComp-HOH:
WATER

ChemComp-KI5:
2-(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYLETHANOL

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-A0C:
5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide

ChemComp-UUD:
N-(1,3-BENZOTHIAZOL-2-YL)ACETAMIDE

ChemComp-ACT:
ACETATE ION

ChemComp-KXU:
5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsOXIDOREDUCTASE / INHA / ACP ENOYL REDUCTASE / FBLG / PYRIMIDINE ISOXAZOLE

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