Structure of PDB 5wbg Chain D Binding Site BS02

Receptor Information
>5wbg Chain D (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGKLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVV
MLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRR
FSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITA
NIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKH
FPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPRDLIDTYLLHMEKEK
SAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYRE
IEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSF
RGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFI
PFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGV
GKIPPTYQIRFLPR
Ligand information
Ligand ID9ZJ
InChIInChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1
InChIKeyIMPMOBJZWFZYGR-OTYXRUKQSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)F
OpenEye OEToolkits 2.0.6CC1Nc2ccc(cc2C(O1)(C#CC3CC3)C(F)(F)F)Cl
OpenEye OEToolkits 2.0.6C[C@@H]1Nc2ccc(cc2[C@@](O1)(C#CC3CC3)C(F)(F)F)Cl
CACTVS 3.385C[C@@H]1Nc2ccc(Cl)cc2[C@@](O1)(C#CC3CC3)C(F)(F)F
CACTVS 3.385C[CH]1Nc2ccc(Cl)cc2[C](O1)(C#CC3CC3)C(F)(F)F
FormulaC15 H13 Cl F3 N O
Name(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine
ChEMBL
DrugBank
ZINC
PDB chain5wbg Chain D Residue 502 [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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PDB5wbg Crystal Structure of CYP2B6 in Complex with an Efavirenz Analog.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		I101 F108 I114 F206 A298 E301
Binding residue
(residue number reindexed from 1)		I75 F82 I88 F180 A271 E274
Annotation score1
Enzymatic activity
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:5wbg, PDBe:5wbg, PDBj:5wbg
PDBsum5wbg
PubMed29596329
UniProtP20813|CP2B6_HUMAN Cytochrome P450 2B6 (Gene Name=CYP2B6)

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