Structure of PDB 1og5 Chain A Binding Site BS02

Receptor Information
>1og5 Chain A (length=461) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHG
YEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLM
TLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVIC
SIIFHKRFDYKDQQFLNLMEKLNENIEILSSPWIQVYNNFPALLDYFPGT
HNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQP
SEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIER
VIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNY
LIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFS
AGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASV
PPFYQLCFIPV
Ligand information
Ligand IDSWF
InChIInChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1
InChIKeyPJVWKTKQMONHTI-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)C[C@@H](c1ccccc1)C2=C(c3ccccc3OC2=O)O
CACTVS 3.341CC(=O)C[C@@H](c1ccccc1)C2=C(O)c3ccccc3OC2=O
CACTVS 3.341CC(=O)C[CH](c1ccccc1)C2=C(O)c3ccccc3OC2=O
OpenEye OEToolkits 1.5.0CC(=O)CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O
ACDLabs 10.04O=C(C)CC(C1=C(O)c2c(OC1=O)cccc2)c3ccccc3
FormulaC19 H16 O4
NameS-WARFARIN
ChEMBLCHEMBL251074
DrugBankDB14055
ZINCZINC000100006264
PDB chain1og5 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1og5 Crystal Structure of Human Cytochrome P450 2C9 with Bound Warfarin
Resolution2.55 Å
Binding residue
(original residue number in PDB)		R97 G98 F100 L102 A103 V113 F114 N217 L366 P367 F476
Binding residue
(residue number reindexed from 1)		R68 G69 F71 L73 A74 V84 F85 N188 L337 P338 F447
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T301 F428 C435
Catalytic site (residue number reindexed from 1) T272 F399 C406
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:1og5, PDBe:1og5, PDBj:1og5
PDBsum1og5
PubMed12861225
UniProtP11712|CP2C9_HUMAN Cytochrome P450 2C9 (Gene Name=CYP2C9)

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