Structure of PDB 3kp9 Chain A Binding Site BS01

Receptor Information
>3kp9 Chain A (length=259) Species: 321332 (Synechococcus sp. JA-2-3B'a(2-13)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRHSRLILAILAGLGSLLTAYLTYTKLTEQPAAFCTGSDLVLSSRWAEFL
GIPTAAVGLLGFLGVLALAVLPLPLVKRWRWPALFGLVSAMTAFEMYMLY
LMVAVLRQFCMYCTTAIILVAGLGLVTVLGHRWLDGGKLAFSYILVAFLT
LVTTIGVYANQVPPPSPLAVGLAAHLRQIGGTMYGAYWCPHCQDQKELFG
AAFDQVPYVECSPNGPGTPQAQECTEAGITSYPTWIINGRTYTGVRSLEA
LAVASGYPL
Ligand information
Ligand IDU10
InChIInChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
InChIKeyACTIUHUUMQJHFO-UPTCCGCDSA-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)CCC=C(C)CCC=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)CC\C=C(/C)CC\C=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)CC\C=C(/C)CC\C=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)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)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)\CC\C=C(/C)\CCC=C(C)C
FormulaC59 H90 O4
NameUBIQUINONE-10;
Coenzyme Q10
ChEMBLCHEMBL454801
DrugBankDB09270
ZINCZINC000085427689
PDB chain3kp9 Chain A Residue 501 [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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PDB3kp9 Structure of a bacterial homologue of vitamin K epoxide reductase.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		V59 W64 A65 T72 A73 V75 G76 M111 F114 M118 C133
Binding residue
(residue number reindexed from 1)		V41 W46 A47 T54 A55 V57 G58 M91 F94 M98 C113
Annotation score4
Enzymatic activity
Enzyme Commision number 1.17.4.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0048038 quinone binding
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3kp9, PDBe:3kp9, PDBj:3kp9
PDBsum3kp9
PubMed20110994
UniProtQ2JJF6|VKOR_SYNJB Vitamin K epoxide reductase homolog (Gene Name=CYB_2278)

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