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Structure paper

TitleTrypanosoma Cruzi Cyp51 Inhibitor Derived from a Mycobacterium Tuberculosis Screen Hit.
Journal, issue, pagesPlos Negl Trop Dis, Vol. 3, Page E372-, Year 2009
Publish dateAug 12, 2008 (structure data deposition date)
AuthorsChen, C.-K. / Doyle, P.S. / Yermalitskaya, L.V. / Mackey, Z.B. / Ang, K.K.H. / Mckerrow, J.H. / Podust, L.M.
External linksPlos Negl Trop Dis / PubMed:19190730
MethodsX-ray diffraction
Resolution1.56 - 1.6 Å
Structure data

PDB-2w09:
CYP51 OF M. TUBERCULOSIS BOUND TO AN INHIBITOR CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-2w0a:
CYP51 of M. tuberculosis bound to an inhibitor N-[(1S)-2-METHYL-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-2w0b:
CYP51 OF M. TUBERCULOSIS BOUND TO AN INHIBITOR 3-{[(4-METHYLPHENYL)SULFONYL]AMINO}PROPYL PYRIDIN-4-YLCARBAMATE
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-CM9:
CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE

ChemComp-HOH:
WATER

ChemComp-CII:
N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide

ChemComp-CMW:
3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsOXIDOREDUCTASE / STEROID BIOSYNTHESIS / PROTEIN-INHIBITOR COMPLEX / METAL-BINDING / LIPID SYNTHESIS / NADP / IRON / HEME / CYTOPLASM / MONOOXYGENASE / STEROL BIOSYNTHESIS

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