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Structure paper

TitleStructure-Based Design of Inhibitors with Improved Selectivity for Steroidogenic Cytochrome P450 17A1 over Cytochrome P450 21A2.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 4946-4960, Year 2018
Publish dateFeb 22, 2018 (structure data deposition date)
AuthorsFehl, C. / Vogt, C.D. / Yadav, R. / Li, K. / Scott, E.E. / Aube, J.
External linksJ. Med. Chem. / PubMed:29792703
MethodsX-ray diffraction
Resolution2.601 - 2.698 Å
Structure data

PDB-6chi:
Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 amide
Method: X-RAY DIFFRACTION / Resolution: 2.698 Å

PDB-6cir:
Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 oxime
Method: X-RAY DIFFRACTION / Resolution: 2.648 Å

PDB-6ciz:
Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 nitrile
Method: X-RAY DIFFRACTION / Resolution: 2.601 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-3NX:
3-hydroxy-17-(3-pyridyl)-androst-5,16-dien-6-amide

ChemComp-HOH:
WATER

ChemComp-3NQ:
6-oxime-17-(3-pyridyl)-androst-16-en-3-ol

ChemComp-3NR:
6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / CYTOCHROME P450 / P450 / CYP17A1 / P450C17 / P450 17A1 / MONOOXYGENASE / 17A-HYDROXYLASE / HEME PROTEIN / CYTOCHROME P450 OXIDOREDUCTASE / MEMBRANE / MICROSOME / ENDOPLASMIC RETICULUM / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR / OXIDOREDUCTASE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / 17 / 20-LYASE

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