Structure of PDB 4rui Chain E Binding Site BS02

Receptor Information
>4rui Chain E (length=465) 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
ATIPRNYTMSFLPRH
Ligand information
Ligand IDSNE
InChIInChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyNDVASEGYNIMXJL-UWVGGRQHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[C]12CCC(=C)[CH]1C2
OpenEye OEToolkits 1.7.6CC(C)C12CCC(=C)C1C2
ACDLabs 12.01C=C1/CCC2(C(C)C)CC12
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CC(C)[C@@]12CCC(=C)[C@@H]1C2
FormulaC10 H16
NameSabinene;
(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane
ChEMBL
DrugBank
ZINCZINC000001599726
PDB chain4rui Chain E Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rui Structural and Biophysical Characterization of Human Cytochromes P450 2B6 and 2A6 Bound to Volatile Hydrocarbons: Analysis and Comparison.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		F107 F209
Binding residue
(residue number reindexed from 1)		F77 F179
Annotation score1
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:4rui, PDBe:4rui, PDBj:4rui
PDBsum4rui
PubMed25585967
UniProtP11509|CP2A6_HUMAN Cytochrome P450 2A6 (Gene Name=CYP2A6)

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