Structure of PDB 3qoa Chain A Binding Site BS02

Receptor Information
>3qoa Chain A (length=460) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVM
LCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRF
SVTTMRDRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIICSI
VFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKHFPGAHR
QVYKNLQEINAYIGHSVEKHRETLDPSAPRDLIDTYLLHMEKEKSNAHSE
FSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVI
GPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGYII
PKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFSLG
KRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKIPP
TYQIRFLPRH
Ligand information
Ligand ID3QO
InChIInChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2
InChIKeyDBOLXXRVIFGDTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1ccc(cc1)Cc2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)Cc2ccncc2
CACTVS 3.370C(c1ccccc1)c2ccncc2
FormulaC12 H11 N
Name4-benzylpyridine
ChEMBLCHEMBL357322
DrugBank
ZINCZINC000000967336
PDB chain3qoa Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qoa Structures of Cytochrome P450 2B6 Bound to 4-Benzylpyridine and 4-(4-Nitrobenzyl)pyridine: Insight into Inhibitor Binding and Rearrangement of Active Site Side Chains.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F297 A298 T302
Binding residue
(residue number reindexed from 1)		F265 A266 T270
Annotation score1
Binding affinityMOAD: Kd=0.21uM
Enzymatic activity
Catalytic site (original residue number in PDB) T302 F429 C436
Catalytic site (residue number reindexed from 1) T270 F397 C404
Enzyme Commision number 1.14.13.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008390 testosterone 16-alpha-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:0062184 testosterone 16-beta-hydroxylase activity
GO:0062187 anandamide 8,9 epoxidase activity
GO:0062188 anandamide 11,12 epoxidase activity
GO:0062189 anandamide 14,15 epoxidase activity
GO:0101021 estrogen 2-hydroxylase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006805 xenobiotic metabolic process
GO:0008202 steroid metabolic process
GO:0019373 epoxygenase P450 pathway
GO:0042178 xenobiotic catabolic process
GO:0042180 cellular ketone 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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Cellular Component
External links
PDB RCSB:3qoa, PDBe:3qoa, PDBj:3qoa
PDBsum3qoa
PubMed21875942
UniProtP20813|CP2B6_HUMAN Cytochrome P450 2B6 (Gene Name=CYP2B6)

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