Structure of PDB 4eji Chain A Binding Site BS02

Receptor Information
>4eji 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 ID0QA
InChIInChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
InChIKeyFLAQQSHRLBFIEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1cccnc1)CCCN(N=O)C
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CN(CCCC(=O)c1cccnc1)N=O
FormulaC10 H13 N3 O2
Name4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
ChEMBLCHEMBL2311069
DrugBank
ZINCZINC000005239470
PDB chain4eji Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eji Nicotine and 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone binding and access channel in human cytochrome P450 2A6 and 2A13 enzymes.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q104 F209 E221 G369 F392 F480
Binding residue
(residue number reindexed from 1)		Q74 F179 E191 G339 F362 F450
Annotation score1
Binding affinityMOAD: Kd=4.4uM
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:4eji, PDBe:4eji, PDBj:4eji
PDBsum4eji
PubMed22700965
UniProtQ16696|CP2AD_HUMAN Cytochrome P450 2A13 (Gene Name=CYP2A13)

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