Structure of PDB 2fdy Chain B Binding Site BS02

Receptor Information
>2fdy Chain B (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 IDD4G
InChIInChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H
InChIKeyUHBAPGWWRFVTFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cnccc1SSc2ccncc2
ACDLabs 10.04
CACTVS 3.341		S(Sc1ccncc1)c2ccncc2
FormulaC10 H8 N2 S2
Name4,4'-DIPYRIDYL DISULFIDE
ChEMBLCHEMBL1232076
DrugBankDB07623
ZINCZINC000000520134
PDB chain2fdy Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fdy Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F107 F111 F209 N297 G301 T305 F480
Binding residue
(residue number reindexed from 1)		F76 F80 F178 N266 G270 T274 F449
Annotation score1
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:2fdy, PDBe:2fdy, PDBj:2fdy
PDBsum2fdy
PubMed17125252
UniProtP11509|CP2A6_HUMAN Cytochrome P450 2A6 (Gene Name=CYP2A6)

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