Structure of PDB 8vx0 Chain A Binding Site BS03

Receptor Information
>8vx0 Chain A (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVL
HGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRHFS
LMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNV
ICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFP
GTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHN
QPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEI
ERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFR
NYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMP
FSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFA
SVPPFYQLCFIPIH
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 chain8vx0 Chain A Residue 504 [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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PDB8vx0 Structural and biophysical analysis of cytochrome P450 2C9*14 and *27 variants in complex with losartan
Resolution3.05 Å
Binding residue
(original residue number in PDB)		R97 V113 R124 A297 G298 T301 S365 L366 H368 P427 F428 S429 R433 C435 G437
Binding residue
(residue number reindexed from 1)		R70 V86 R97 A270 G271 T274 S338 L339 H341 P400 F401 S402 R406 C408 G410
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
1.14.14.51: (S)-limonene 6-monooxygenase.
1.14.14.52: (S)-limonene 7-monooxygenase.
1.14.14.53: (R)-limonene 6-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0008392 arachidonate epoxygenase activity
GO:0008395 steroid hydroxylase activity
GO:0008404 arachidonate 14,15-epoxygenase activity
GO:0008405 arachidonate 11,12-epoxygenase activity
GO:0016491 oxidoreductase activity
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:0018675 (S)-limonene 6-monooxygenase activity
GO:0018676 (S)-limonene 7-monooxygenase activity
GO:0020037 heme binding
GO:0034875 caffeine oxidase activity
GO:0046872 metal ion binding
GO:0052741 (R)-limonene 6-monooxygenase activity
GO:0070330 aromatase activity
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0008202 steroid metabolic process
GO:0008203 cholesterol metabolic process
GO:0008210 estrogen metabolic process
GO:0016098 monoterpenoid metabolic process
GO:0019369 arachidonate metabolic process
GO:0019373 epoxygenase P450 pathway
GO:0019627 urea metabolic process
GO:0032787 monocarboxylic acid metabolic process
GO:0042178 xenobiotic catabolic process
GO:0042759 long-chain fatty acid biosynthetic process
GO:0043603 amide metabolic process
GO:0046456 icosanoid biosynthetic process
GO:0070989 oxidative demethylation
GO:0097267 omega-hydroxylase P450 pathway
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8vx0, PDBe:8vx0, PDBj:8vx0
PDBsum8vx0
PubMed38852293
UniProtP11712|CP2C9_HUMAN Cytochrome P450 2C9 (Gene Name=CYP2C9)

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