Structure of PDB 6csb Chain B Binding Site BS05

Receptor Information
>6csb Chain B (length=455) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPGPLQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVT
HGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLG
LGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGR
RFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRF
QKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDE
NLRIVVADLFSAGMETTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVR
RPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGT
TLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRAC
LGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELC
AVPRH
Ligand information
Ligand ID2CV
InChIInChI=1S/C18H37NO7/c1-2-3-4-5-6-7-8-9-16(24)19(10-11-20)12-14(22)17(25)18(26)15(23)13-21/h14-15,17-18,20-23,25-26H,2-13H2,1H3/t14-,15+,17-,18+/m1/s1
InChIKeyITEIKACYSCODFV-ATLSCFEFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCCCCCCCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
OpenEye OEToolkits 1.6.1CCCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O
CACTVS 3.352CCCCCCCCCC(=O)N(CCO)C[CH](O)[CH](O)[CH](O)[CH](O)CO
CACTVS 3.352CCCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
FormulaC18 H37 N O7
NameHEGA-10
ChEMBL
DrugBank
ZINCZINC000058660490
PDB chain6csb Chain B Residue 605 [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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PDB6csb Characteristic conformational changes on the distal and proximal surfaces of cytochrome P450 2D6 in response to substrate binding
Resolution2.394 Å
Binding residue
(original residue number in PDB)		A305 T309
Binding residue
(residue number reindexed from 1)		A262 T266
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016491 oxidoreductase 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:0062187 anandamide 8,9 epoxidase activity
GO:0062188 anandamide 11,12 epoxidase activity
GO:0062189 anandamide 14,15 epoxidase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006805 xenobiotic metabolic process
GO:0008202 steroid metabolic process
GO:0008203 cholesterol metabolic process
GO:0008210 estrogen metabolic process
GO:0009804 coumarin metabolic process
GO:0009820 alkaloid metabolic process
GO:0009822 alkaloid catabolic process
GO:0016098 monoterpenoid metabolic process
GO:0019369 arachidonate metabolic process
GO:0033076 isoquinoline alkaloid metabolic process
GO:0042178 xenobiotic catabolic process
GO:0042572 retinol metabolic process
GO:0042759 long-chain fatty acid biosynthetic process
GO:0051100 negative regulation of binding
GO:0070989 oxidative demethylation
GO:0090350 negative regulation of cellular organofluorine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
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:6csb, PDBe:6csb, PDBj:6csb
PDBsum6csb
PubMed
UniProtP10635|CP2D6_HUMAN Cytochrome P450 2D6 (Gene Name=CYP2D6)

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