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TitleSmall Molecule Scaffolds for Cyp51 Inhibitors Identified by High Throughput Screening and Defined by X-Ray Crystallography
Journal, issue, pagesAntimicrob. Agents Chemother., Vol. 51, Page 3915-, Year 2007
Publish dateAug 12, 2005 (structure data deposition date)
AuthorsPodust, L.M. / Von Kries, J.P. / Eddine, A.N. / Kim, Y. / Yermalitskaya, L.V. / Kuehne, R. / Ouellet, H. / Warrier, T. / Altekoster, M. / Lee, J.-S. ...Podust, L.M. / Von Kries, J.P. / Eddine, A.N. / Kim, Y. / Yermalitskaya, L.V. / Kuehne, R. / Ouellet, H. / Warrier, T. / Altekoster, M. / Lee, J.-S. / Rademann, J. / Oschkinat, H. / Kaufmann, S.H.E. / Waterman, M.R.
External linksAntimicrob. Agents Chemother. / PubMed:17846131
MethodsX-ray diffraction
Resolution1.5 - 2.21 Å
Structure data

PDB-2bz9:
Ligand-free structure of sterol 14alpha-demethylase from Mycobacterium tuberculosis in P2(1) space group
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-2ci0:
High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-2cib:
High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-HOH:
WATER

ChemComp-1CM:
(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE

ChemComp-CM6:
(2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsELECTRON TRANSPORT / STEROL 14ALPHA-DEMETHYLASE / P450 / HEME / IRON / LIPID SYNTHESIS / METAL-BINDING / MONOOXYGENASE / OXIDOREDUCTASE / HEME LIPID SYNTHESIS / NADP / PROTEIN-INHIBITOR COMPLEX / STEROID BIOSYNTHESIS / STEROL BIOSYNTHESIS

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