Structure of PDB 3e8w Chain A Binding Site BS01

Receptor Information
>3e8w Chain A (length=219) Species: 65032 (Epiphyas postvittana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLPVEKCNLEDSACMTSAFQQALPTFVAGLPDHGVEVMDVLDLDDFAFDL
SGLQFTLKEGKLKGLKGAVIDNVKWDLKKKNIEVDFHLDATVKGHYTAGG
RILILPITGDGQMKLKLKNIHIHLVVSYEMEKDAEGVDHVIFKKYTVTFD
VKDNAQFGLTNLFNGNKELSDTMLTFLNQNWKQVSEEFGKPVMEAAAKKI
FKNIKHFLAKVPIAEIANV
Ligand information
Ligand IDUQ8
InChIInChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+
InChIKeyICFIZJQGJAJRSU-SGHXUWJISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C
CACTVS 3.341COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
ACDLabs 10.04O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
CACTVS 3.341COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C
FormulaC49 H74 O4
NameUbiquinone-8;
2,3-dimethoxy-5-methyl-6-[(6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-oc taen-1-yl]cyclohexa-2,5-diene-1,4-dione
ChEMBL
DrugBank
ZINCZINC000058633050
PDB chain3e8w Chain A Residue 221 [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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PDB3e8w Crystal structure of Epiphyas postvittana takeout 1 with bound ubiquinone supports a role as ligand carriers for takeout proteins in insects
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V5 M16 F20 L24 F56 W76 I103 L116 L118 I121 F150 L160 S186 F189 V193 I201 I205 I217
Binding residue
(residue number reindexed from 1)		V4 M15 F19 L23 F55 W75 I102 L115 L117 I120 F149 L159 S185 F188 V192 I200 I204 I216
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005615 extracellular space

View graph for
Cellular Component
External links
PDB RCSB:3e8w, PDBe:3e8w, PDBj:3e8w
PDBsum3e8w
PubMed19073605
UniProtB5ABT1

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