Structure of PDB 3me6 Chain D Binding Site BS02

Receptor Information
>3me6 Chain D (length=465) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVV
LCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRF
SLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSN
IICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFSGFLKYF
PGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKS
DPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKE
IEQVIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQF
RGYVIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFM
PFSLGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGV
GNVPPSYQIRFLARH
Ligand information
Ligand IDCGE
InChIInChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
InChIKeyGKTWGGQPFAXNFI-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl
OpenEye OEToolkits 1.7.0COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(ccs3)C2
OpenEye OEToolkits 1.7.0COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2
ACDLabs 12.01Clc1ccccc1C(N3CCc2sccc2C3)C(=O)OC
CACTVS 3.370COC(=O)[CH](N1CCc2sccc2C1)c3ccccc3Cl
FormulaC16 H16 Cl N O2 S
NameClopidogrel;
methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate
ChEMBLCHEMBL1771
DrugBankDB00758
ZINCZINC000034781704
PDB chain3me6 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3me6 Structures of cytochrome P450 2B4 complexed with the antiplatelet drugs ticlopidine and clopidogrel.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		F108 F206 F297 A298 T302 V477
Binding residue
(residue number reindexed from 1)		F81 F179 F270 A271 T275 V450
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T302 F429 C436
Catalytic site (residue number reindexed from 1) T275 F402 C409
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008392 arachidonate epoxygenase 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:0020037 heme binding
GO:0046872 metal ion binding
GO:0070330 aromatase activity
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0019373 epoxygenase P450 pathway
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum 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:3me6, PDBe:3me6, PDBj:3me6
PDBsum3me6
PubMed20815363
UniProtP00178|CP2B4_RABIT Cytochrome P450 2B4 (Gene Name=CYP2B4)

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