Structure of PDB 1z11 Chain C Binding Site BS02

Receptor Information
>1z11 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 ID8MO
InChIInChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
InChIKeyQXKHYNVANLEOEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C3Oc2c(OC)c1occc1cc2C=C3
CACTVS 3.341COc1c2occc2cc3C=CC(=O)Oc13
OpenEye OEToolkits 1.5.0COc1c2c(cco2)cc3c1OC(=O)C=C3
FormulaC12 H8 O4
NameMETHOXSALEN;
9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE
ChEMBLCHEMBL416
DrugBankDB00553
ZINCZINC000002548959
PDB chain1z11 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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PDB1z11 Structures of human microsomal cytochrome P450 2A6 complexed with coumarin and methoxsalen
Resolution2.05 Å
Binding residue
(original residue number in PDB)		F107 F111 N297 G301 F480
Binding residue
(residue number reindexed from 1)		F77 F81 N267 G271 F450
Annotation score1
Binding affinityMOAD: Kd=1.9uM
BindingDB: Kd=11000nM,Ki=250nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1z11, PDBe:1z11, PDBj:1z11
PDBsum1z11
PubMed16086027
UniProtP11509|CP2A6_HUMAN Cytochrome P450 2A6 (Gene Name=CYP2A6)

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