Structure of PDB 4ejj Chain A Binding Site BS02

Receptor Information
>4ejj Chain A (length=465) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVV
VLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRR
FSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVS
NVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKH
LPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEE
KNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHE
EIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTK
FRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAF
VPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVG
FATIPRNYTMSFLPR
Ligand information
Ligand IDNCT
InChIInChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
InChIKeySNICXCGAKADSCV-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@@]1CCC[C@H]1c2cccnc2
ACDLabs 10.04n1cc(ccc1)C2N(C)CCC2
CACTVS 3.341CN1CCC[C@H]1c2cccnc2
OpenEye OEToolkits 1.5.0CN1CCCC1c2cccnc2
CACTVS 3.341CN1CCC[CH]1c2cccnc2
FormulaC10 H14 N2
Name(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE;
(S)-(-)-NICOTINE;
3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRIDINE
ChEMBLCHEMBL3
DrugBankDB00184
ZINCZINC000000391812
PDB chain4ejj Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ejj Nicotine and 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone binding and access channel in human cytochrome P450 2A6 and 2A13 enzymes.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F107 F209 T305 F480
Binding residue
(residue number reindexed from 1)		F78 F180 T276 F451
Annotation score1
Binding affinityMOAD: Kd=470uM
BindingDB: Ki=130000nM,Kd=470000nM,IC50=2.63e+4nM
Enzymatic activity
Catalytic site (original residue number in PDB) T305 F432 C439
Catalytic site (residue number reindexed from 1) T276 F403 C410
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:4ejj, PDBe:4ejj, PDBj:4ejj
PDBsum4ejj
PubMed22700965
UniProtP11509|CP2A6_HUMAN Cytochrome P450 2A6 (Gene Name=CYP2A6)

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