Structure of PDB 5uap Chain B Binding Site BS03

Receptor Information
>5uap Chain B (length=463) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVML
CGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFS
VTTMRDFMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANII
CSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKHFPG
AHRQVYKNLQEINAYIGHSVEKHRETLDPSAPRDLIDTYLLHMEKEKSNA
HSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIE
QVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRG
YIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPF
SLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGK
IPPTYQIRFLPRH
Ligand information
Ligand ID82S
InChIInChI=1S/C10H17Br/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
InChIKeyOTOQMOVZIUGCQE-MRTMQBJTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C2CCC1(C(C2)Br)C)C
CACTVS 3.385CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Br)C2
ACDLabs 12.01C1(C2(CCC(C1)C2(C)C)C)Br
OpenEye OEToolkits 2.0.6C[C@@]12CC[C@@H](C1(C)C)C[C@H]2Br
CACTVS 3.385CC1(C)[CH]2CC[C]1(C)[CH](Br)C2
FormulaC10 H17 Br
Name(1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane
ChEMBL
DrugBank
ZINCZINC000049942690
PDB chain5uap Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5uap Halogen-pi Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		I114 F206 F297 A298
Binding residue
(residue number reindexed from 1)		I86 F177 F268 A269
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T302 F429 C436
Catalytic site (residue number reindexed from 1) T273 F400 C407
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5uap, PDBe:5uap, PDBj:5uap
PDBsum5uap
PubMed28368100
UniProtP20813|CP2B6_HUMAN Cytochrome P450 2B6 (Gene Name=CYP2B6)

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