Structure of PDB 8gk3 Chain I Binding Site BS04

Receptor Information
>8gk3 Chain I (length=463) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THGLFKKLGIPGPTPLPFLGNALSFRKGYWTFDMECYKKYGKVWGIYDGQ
QPMLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKNAISIAEDEEWKR
IRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKHVFGA
YSMDVITSTSFGVSIDSLNNPQDPFVENTKKLLRFNPLDPFVLSIKVFPF
LTPILEALNITVFPREVISFLTKSVKQIKEGRLKVDFLQLMIDSQNSKDS
ETHKALSDLELMAQSIIFIFAGYETTSSVLSFIIYELATHPDVQQKVQKE
IDTVLPNKAPPTYDTVLQLEYLDMVVNETLRLFPVAMRLERVCKKDVEIN
GMFIPKGVVVMIPSYVLHHDPKYWTEPEKFLPERFSAANADNIDPYIYTP
FGSGPRNCIGMRFALVNMKLALVRVLQNFSFKPCKETQIPLKLRFGGLLL
TEKPIVLKAESRD
Ligand information
Ligand IDZWY
InChIInChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyCZWCKYRVOZZJNM-USOAJAOKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[S](O)(=O)=O)[C@@H]1CCC2=O
OpenEye OEToolkits 2.0.7C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C
CACTVS 3.385C[C]12CC[CH]3[CH](CC=C4C[CH](CC[C]34C)O[S](O)(=O)=O)[CH]1CCC2=O
OpenEye OEToolkits 2.0.7CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C
ACDLabs 12.01O=S(=O)(O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1
FormulaC19 H28 O5 S
Name17-oxoandrost-5-en-3beta-yl hydrogen sulfate;
Dehydroepiandrosterone sulfate;
DHEA sulfate;
DHEA-S
ChEMBLCHEMBL259898
DrugBankDB05804
ZINCZINC000004096458
PDB chain8gk3 Chain I Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gk3 Human cytochrome P450 3A7 binding four copies of its native substrate dehydroepiandrosterone 3-sulfate.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		P215 L216 A305 G481 L482
Binding residue
(residue number reindexed from 1)		P187 L188 A271 G447 L448
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0008401 retinoic acid 4-hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0050649 testosterone 6-beta-hydroxylase activity
GO:0062183 all-trans retinoic acid 18-hydroxylase activity
GO:0070330 aromatase activity
GO:0101020 estrogen 16-alpha-hydroxylase activity
GO:0101021 estrogen 2-hydroxylase activity
Biological Process
GO:0002933 lipid hydroxylation
GO:0006694 steroid biosynthetic process
GO:0006805 xenobiotic metabolic process
GO:0008202 steroid metabolic process
GO:0008210 estrogen metabolic process
GO:0042572 retinol metabolic process
GO:0042573 retinoic acid metabolic process
GO:0070989 oxidative demethylation
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8gk3, PDBe:8gk3, PDBj:8gk3
PDBsum8gk3
PubMed37392852
UniProtP24462|CP3A7_HUMAN Cytochrome P450 3A7 (Gene Name=CYP3A7)

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