Structure of PDB 3t3r Chain B Binding Site BS02

Receptor Information
>3t3r Chain B (length=463) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVL
CGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFS
IATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNV
ISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLP
GPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKN
PNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEI
DRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFR
DFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVP
FSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFA
TIPRNYTMSFLPR
Ligand information
Ligand ID9PL
InChIInChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
InChIKeyQCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[CH]1[CH](COC1=O)Cc2cncn2C
CACTVS 3.370
OpenEye OEToolkits 1.7.2		CC[C@H]1[C@H](COC1=O)Cc2cncn2C
OpenEye OEToolkits 1.7.2CCC1C(COC1=O)Cc2cncn2C
ACDLabs 12.01O=C2OCC(Cc1n(cnc1)C)C2CC
FormulaC11 H16 N2 O2
Name(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one;
PILOCARPINE
ChEMBLCHEMBL550
DrugBankDB01085
ZINCZINC000000075008
PDB chain3t3r Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3t3r Structural comparison of cytochromes P450 2A6, 2A13, and 2E1 with pilocarpine.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F107 F111 F209 N297 G301 T305
Binding residue
(residue number reindexed from 1)		F76 F80 F178 N266 G270 T274
Annotation score1
Binding affinityMOAD: Ki=101uM
BindingDB: Kd=3600nM,Ki=3000nM
Enzymatic activity
Catalytic site (original residue number in PDB) T305 F432 C439
Catalytic site (residue number reindexed from 1) T274 F401 C408
Enzyme Commision number 1.14.14.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008389 coumarin 7-hydroxylase activity
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:0019899 enzyme binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006629 lipid metabolic process
GO:0006805 xenobiotic metabolic process
GO:0008202 steroid metabolic process
GO:0009804 coumarin metabolic process
GO:0019373 epoxygenase P450 pathway
GO:0042178 xenobiotic catabolic process
GO:0046226 coumarin catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005881 cytoplasmic microtubule
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:3t3r, PDBe:3t3r, PDBj:3t3r
PDBsum3t3r
PubMed22051186
UniProtP11509|CP2A6_HUMAN Cytochrome P450 2A6 (Gene Name=CYP2A6)

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