Structure of PDB 7mk8 Chain B Binding Site BS01

Receptor Information
>7mk8 Chain B (length=465) 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
VFPFLTPILEALNITVFPREVISFLTKSVKQIKEGRLKRVDFLQLMIDSQ
NSETHKALSDLELMAQSIIFIFAGYETTSSVLSFIIYELATHPDVQQKVQ
KEIDTVLPNKAPPTYDTVLQLEYLDMVVNETLRLFPVAMRLERVCKKDVE
INGMFIPKGVVVMIPSYVLHHDPKYWTEPEKFLPERFSAANADNIDPYIY
TPFGSGPRNCIGMRFALVNMKLALVRVLQNFSFKPCKETQIPLKLRFGGL
LLTEKPIVLKAESRD
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 chain7mk8 Chain B 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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PDB7mk8 Structural Basis for the Diminished Ligand Binding and Catalytic Ability of Human Fetal-Specific CYP3A7.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R105 R130 A305 G306 T309 R375 P434 F435 G436 R440 N441 C442 G444 A448
Binding residue
(residue number reindexed from 1)		R81 R106 A273 G274 T277 R343 P402 F403 G404 R408 N409 C410 G412 A416
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:7mk8, PDBe:7mk8, PDBj:7mk8
PDBsum7mk8
PubMed34072457
UniProtP24462|CP3A7_HUMAN Cytochrome P450 3A7 (Gene Name=CYP3A7)

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