Structure of PDB 2fdv Chain C Binding Site BS02

Receptor Information

>2fdv Chain C (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVV
LCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRF
SIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSN
VISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHL
PGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEK
NPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEE
IDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKF
RDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFV
PFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGF
ATIPRNYTMSFLPR

Ligand information

Ligand ID

D2G

InChI

InChI=1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3

InChIKey

MDGMPFRIYUFRRX-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CNCc1ccc(o1)c2cccnc2
CACTVS 3.341	CNCc1oc(cc1)c2cccnc2
ACDLabs 10.04	n2cccc(c1oc(cc1)CNC)c2

Formula

C11 H12 N2 O

Name

N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE

PDB chain

2fdv Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2fdv Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization.
Resolution	1.65 Å
Binding residue (original residue number in PDB)	F107 F111 N297 G301 T305 F480
Binding residue (residue number reindexed from 1)	F77 F81 N267 G271 T275 F450
Annotation score	1
Binding affinity	MOAD: Ki=800nM BindingDB: IC50=1.65e+3nM,Ki=800nM

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.-

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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External links

PDB	RCSB:2fdv, PDBe:2fdv, PDBj:2fdv
PDBsum	2fdv
PubMed	17125252
UniProt	P11509\|CP2A6_HUMAN Cytochrome P450 2A6 (Gene Name=CYP2A6)

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