Structure of PDB 4gqs Chain A Binding Site BS02

Receptor Information
>4gqs 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]
LPPGPTPLPVIGNILQIDIKDVSKSLTNLSKIYGPVFTLYFGLERMVVLH
GYEVVKEALIDLGEEFSGRGHFPLAERANRGFGIVFSNGKRWKEIRRFSL
MTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVI
CSIIFQKRFDYKDQQFLNLMEKLNENIRIVSTPWIQICNNFPTIIDYFPG
THNKLLKNLAFMESDILEKVKEHQESMDINNPRDFIDCFLIKMEKEKQNQ
QSEFTIENLVITAADLLGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIE
RVVGRNRSPCMQDRGHMPYTDAVVHEVQRYIDLIPTSLPHAVTCDVKFRN
YLIPKGTTILTSLTSVLHDNKEFPNPEMFDPRHFLDEGGNFKKSNYFMPF
SAGKRICVGEGLARMELFLFLTFILQNFNLKSLIDPKDLDTTPVVNGFAS
VPPFYQLCFIPIHH
Ligand information
Ligand ID0XV
InChIInChI=1S/C18H16O3/c1-10-8-13(9-11(2)17(10)19)18(20)16-12(3)21-15-7-5-4-6-14(15)16/h4-9,19H,1-3H3
InChIKeyCIXADHNQIHMLIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)C(=O)c2c(oc3c2cccc3)C
ACDLabs 12.01O=C(c1c2ccccc2oc1C)c3cc(c(O)c(c3)C)C
FormulaC18 H16 O3
Name(4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone
ChEMBL
DrugBank
ZINCZINC000081959524
PDB chain4gqs Chain A Residue 502 [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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PDB4gqs Structural Characterization of Human Cytochrome P450 2C19: ACTIVE SITE DIFFERENCES BETWEEN P450s 2C8, 2C9, AND 2C19.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		V113 F114 I205 D293 A297 E300 T301 I362 L366 F476
Binding residue
(residue number reindexed from 1)		V85 F86 I177 D265 A269 E272 T273 I334 L338 F448
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T301 F428 C435
Catalytic site (residue number reindexed from 1) T273 F400 C407
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.
1.14.14.75: fenbendazole monooxygenase (4'-hydroxylating).
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008392 arachidonate epoxygenase activity
GO:0008395 steroid hydroxylase 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:0019825 oxygen binding
GO:0019899 enzyme binding
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0052741 (R)-limonene 6-monooxygenase activity
GO:0070330 aromatase activity
GO:0120319 long-chain fatty acid omega-1 hydroxylase activity
Biological Process
GO:0001676 long-chain fatty acid metabolic process
GO:0006631 fatty acid metabolic process
GO:0006805 xenobiotic metabolic process
GO:0008202 steroid metabolic process
GO:0016098 monoterpenoid metabolic process
GO:0019373 epoxygenase P450 pathway
GO:0042178 xenobiotic catabolic process
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:4gqs, PDBe:4gqs, PDBj:4gqs
PDBsum4gqs
PubMed23118231
UniProtP33261|CP2CJ_HUMAN Cytochrome P450 2C19 (Gene Name=CYP2C19)

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