Structure of PDB 5a5i Chain A Binding Site BS02

Receptor Information
>5a5i Chain A (length=453) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGKLPPGPTPLPLQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGY
EAVKEALIDLGEEFSGRGILAERANRGFGIVFSNGKKWKEIRRFSLMTLR
NFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSII
FHKRFDYKDQQFLNLMEKLNENIKILSSPWIPIIDYFPGTHNKLLKNVAF
MKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLEN
TAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCM
QDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILI
SLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEA
LAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIP
IHH
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 chain5a5i Chain A Residue 1494 [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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PDB5a5i Discovery of a Novel Binding Pocket for Cyp 2C9 Inhibitors: Crystallography, Pharmacophore Modelling and Inhibitor Sar.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R97 I112 A297 G298 T301 S365 H368 P427 F428 S429 R433 C435 G437 A441
Binding residue
(residue number reindexed from 1)		R67 I80 A258 G259 T262 S326 H329 P388 F389 S390 R394 C396 G398 A402
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T301 F428 C435
Catalytic site (residue number reindexed from 1) T262 F389 C396
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:0005506 iron ion binding
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: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: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
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Biological Process
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Cellular Component
External links
PDB RCSB:5a5i, PDBe:5a5i, PDBj:5a5i
PDBsum5a5i
PubMed
UniProtP11712|CP2C9_HUMAN Cytochrome P450 2C9 (Gene Name=CYP2C9)

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