Structure of PDB 3t3r Chain D Binding Site BS02

Receptor Information
>3t3r Chain D (length=464) 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
TIPRNYTMSFLPRH
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 D Residue 501 [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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PDB3t3r Structural comparison of cytochromes P450 2A6, 2A13, and 2E1 with pilocarpine.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F107 F111 V117 N297 I300 G301 T305 F480
Binding residue
(residue number reindexed from 1)		F76 F80 V86 N266 I269 G270 T274 F449
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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