Structure of PDB 8gk3 Chain J Binding Site BS01

Receptor Information
>8gk3 Chain J (length=458) 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
LTPILEALNITVFPREVISFLTKSVKQIKEGRLKVDFLQLMIDSQNSHKA
LSDLELMAQSIIFIFAGYETTSSVLSFIIYELATHPDVQQKVQKEIDTVL
PNKAPPTYDTVLQLEYLDMVVNETLRLFPVAMRLERVCKKDVEINGMFIP
KGVVVMIPSYVLHHDPKYWTEPEKFLPERFSAANADNIDPYIYTPFGSGP
RNCIGMRFALVNMKLALVRVLQNFSFKPCKETQIPLKLRFGGLLLTEKPI
VLKAESRD
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 A 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)		L51 R54 V225
Binding residue
(residue number reindexed from 1)		L23 R26 V197
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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