Brand  (β version)

PDB ID: 4GL7

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Ligands
Code Name Style Show Link
0XJ (6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione PoSSuM
HEM Protoporphyrin ix containing Fe PoSSuM
Non-standard Residues
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Structure summary

Code : 4GL7   PDBj   RCSB PDB   PDBe
Header : Oxidoreductase/Oxidoreductase inhibitor
Title : Structure of human placental aromatase complexed with designed inhibitor HDDG046 (compound 5)
Release Data : 2012-09-12
Compound :
mol_id molecule chains synonym
1 Cytochrome P450 19A1 A Aromatase, CYPXIX, Cytochrome P-450AROM, Estrogen synthase
ec: 1.14.14.1
Source :
mol_id organism_scientific organism_common
1 Homo sapiens  (taxid:9606) Human
Authors : Ghosh, D.
Keywords : Novel aromatase inhibitor, Oxidoreductase, Estrogen synthetase, Cytochrome P450 reductase, ER membrane, Oxidoreductase-Oxidoreductase inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 3.90 Å )
Citation :

Novel aromatase inhibitors by structure-guided design.

Ghosh, D.,Lo, J.,Morton, D.  et al.
(2012)  J.Med.Chem.  55 : 8464 - 8476

PubMed: 22951074
DOI: 10.1021/jm300930n

Reaction

Chain : A
UniProt : P11511 (CP19A_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
3 O2 + 3 reduced [NADPH--hemoprotein reductase] + testosterone = 17beta-estradiol + formate + 4 H(+) + 4 H2O + 3 oxidized [NADPH-- hemoprotein reductase] 1.14.14.14 PubMed:2848247
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androst-4-ene-3,17-dione + 3 O2 + 3 reduced [NADPH-- hemoprotein reductase] = estrone + formate + 4 H(+) + 4 H2O + 3 oxidized [NADPH--hemoprotein reductase] 1.14.14.14 PubMed:27702664, PubMed:2848247
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androst-4-ene-3,17-dione + O2 + reduced [NADPH--hemoprotein reductase] = 19-hydroxyandrost-4-ene-3,17-dione + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:20385561
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19-hydroxyandrost-4-ene-3,17-dione + O2 + reduced [NADPH-- hemoprotein reductase] = 19-oxo-androst-4-ene-3,17-dione + H(+) + 2 H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:20385561
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19-oxo-androst-4-ene-3,17-dione + O2 + reduced [NADPH-- hemoprotein reductase] = estrone + formate + 2 H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:20385561
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estrone + O2 + reduced [NADPH--hemoprotein reductase] = 2- hydroxyestrone + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:22773874
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17beta-hydroxy-5alpha-androstan-3-one + O2 + reduced [NADPH-- hemoprotein reductase] = 17beta,19-dihydroxy-3-oxo-5alpha- androstanone + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:22773874
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17beta,19-dihydroxy-3-oxo-5alpha-androstanone + O2 + reduced [NADPH--hemoprotein reductase] = 17beta-hydroxy-3,19-dioxo-5alpha- androstanone + H(+) + 2 H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:22773874
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17beta-hydroxy-3,19-dioxo-5alpha-androstanone + O2 + reduced [NADPH--hemoprotein reductase] = 17beta-hydroxy-3-oxo-19-nor-5alpha- androst-1-ene + formate + 2 H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:22773874
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