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Structure paper

TitleNovel aromatase inhibitors by structure-guided design.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 8464-8476, Year 2012
Publish dateMay 26, 2011 (structure data deposition date)
AuthorsGhosh, D. / Lo, J. / Morton, D. / Valette, D. / Xi, J. / Griswold, J. / Hubbell, S. / Egbuta, C. / Jiang, W. / An, J. / Davies, H.M.
External linksJ. Med. Chem. / PubMed:22951074
MethodsX-ray diffraction
Resolution2.75 - 3.9 Å
Structure data

PDB-3s79:
Human placental aromatase cytochrome P450 (CYP19A1) refined at 2.75 angstrom
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-3s7s:
Crystal structure of human placental aromatase complexed with breast cancer drug exemestane
Method: X-RAY DIFFRACTION / Resolution: 3.21 Å

PDB-4gl5:
Structure of human placental aromatase complexed with designed inhibitor HDDG029 (compound 4)
Method: X-RAY DIFFRACTION / Resolution: 3.48 Å

PDB-4gl7:
Structure of human placental aromatase complexed with designed inhibitor HDDG046 (compound 5)
Method: X-RAY DIFFRACTION / Resolution: 3.9 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-ASD:
4-ANDROSTENE-3-17-DIONE / hormone*YM

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

ChemComp-EXM:
(8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-diene-3,17-dione / medication, inhibitor*YM

ChemComp-G29:
(6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione

ChemComp-0XJ:
(6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Oxidoreductase/Oxidoreductase Inhibitor / Cytochrome P450 / Oxidoreductase-Oxidoreductase Inhibitor complex / Estrogen synthetase / Cytochrome P450 reductase / ER membrane / Novel aromatase inhibitor

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