Structure of PDB 3t3s Chain A Binding Site BS02

Receptor Information
>3t3s 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]
GKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVV
LCGHDAVKEALVDQAEEFSGRGEQATFDWLFKGYGVAFSNGERAKQLRRF
SIATLRGFGVGKRGIEERIQEEAGFLIDALRGTHGANIDPTFFLSRTVSN
VISSIVFGDRFDYEDKEFLSLLRMMLGSFQFTATSTGQLYEMFSSVMKHL
PGPQQQAFKELQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEK
NPNTEFYLKNLVMTTLNLFFAGTETVSTTLRYGFLLLMKHPEVEAKVHEE
IDRVIGKNRQPKFEDRAKMPYTEAVIHEIQRFGDMLPMGLAHRVNKDTKF
RDFFLPKGTEVFPMLGSVLRDPRFFSNPRDFNPQHFLDKKGQFKKSDAFV
PFSIGKRYCFGEGLARMELFLFFTTIMQNFRFKSPQSPKDIDVSPKHVGF
ATIPRNYTMSFLPR
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 chain3t3s Chain A Residue 1 [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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PDB3t3s Structural comparison of cytochromes P450 2A6, 2A13, and 2E1 with pilocarpine.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F107 F111 F209 N297 F300 T305
Binding residue
(residue number reindexed from 1)		F77 F81 F179 N267 F270 T275
Annotation score1
Binding affinityBindingDB: Ki=1400nM,Kd=3000nM
Enzymatic activity
Catalytic site (original residue number in PDB) T305 F432 C439
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: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:0020037 heme binding
GO:0046872 metal ion binding
GO:0070330 aromatase activity
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0009804 coumarin metabolic process
GO:0019373 epoxygenase P450 pathway
GO:0046222 aflatoxin metabolic process
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:3t3s, PDBe:3t3s, PDBj:3t3s
PDBsum3t3s
PubMed22051186
UniProtQ16696|CP2AD_HUMAN Cytochrome P450 2A13 (Gene Name=CYP2A13)

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