Structure of PDB 8gk3 Chain A Binding Site BS01

Receptor Information
>8gk3 Chain A (length=473) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGTRTHGLFKKLGIPGPTPLPFLGNALSFRKGYWTFDMECYKKYGKVWGI
YDGQQPMLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKNAISIAEDE
EWKRIRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKH
VFGAYSMDVITSTSFGVSIDSLNNPQDPFVENTKKLLRFNPLDPFVLSIK
VFPFLTPILEALNITVFPREVISFLTKSVKQIKEGRLKETQKHRVDFLQL
MIDSQNSKDSETHKALSDLELMAQSIIFIFAGYETTSSVLSFIIYELATH
PDVQQKVQKEIDTVLPNKAPPTYDTVLQLEYLDMVVNETLRLFPVAMRLE
RVCKKDVEINGMFIPKGVVVMIPSYVLHHDPKYWTEPEKFLPERFSAANA
DNIDPYIYTPFGSGPRNCIGMRFALVNMKLALVRVLQNFSFKPCKETQIP
LKLRFGGLLLTEKPIVLKAESRD
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain8gk3 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		R105 I118 S119 R130 A305 G306 T309 L373 R375 F435 R440 N441 C442 I443 A448 M452
Binding residue
(residue number reindexed from 1)		R81 I94 S95 R106 A281 G282 T285 L349 R351 F411 R416 N417 C418 I419 A424 M428
Annotation score1
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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