Structure of PDB 8gy3 Chain A Binding Site BS04

Receptor Information
>8gy3 Chain A (length=440) Species: 442 (Gluconobacter oxydans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAAAVIGLGAVGGIGFLAYAWYPAIAPIPRPAASSFSADAISRGEIVANG
GYCAECHTRVDGKPGPELAGDFKMATPFGDIFSSNITPDEEWGIGNWSLA
AFKRAMNKGIARDGSQLYPAFPFDHFTKVSDQDVSDLYAYLMTRPAVHLK
PRDNTVPFPINIRLIGQGFWKLLFFTPGRYQNDPKHDAQWNRGAYLAEGN
EHCGACHTPRNLLGAEKMSSVYDGAVIDGWIAPPLNDHNPTPVVWTEDEL
FQYLRFGVAPLHGSAAGPMSPVPHRFLSKIPEEDVHAIAHYYADVDKAAQ
RSSGDQAAITRAMQMSGRDLTGPQPLDEDARLYQGACGACHYNSGPNPVL
GRPELALNNALWLDEPNNLYQVMLHGITAEEGQDHISMPSFYSGLSDHDM
ARIAAYLRRTRTTLPPWTDLEKKAASARATLEAPPVNASH
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 chain8gy3 Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gy3 Experimental and Theoretical Insights into Bienzymatic Cascade for Mediatorless Bioelectrochemical Ethanol Oxidation with Alcohol and Aldehyde Dehydrogenases
Resolution2.7 Å
Binding residue
(original residue number in PDB)		E59 T80 F82 Y122 P123 I164 G170 Q171 F173 W174 H206 R214 L217
Binding residue
(residue number reindexed from 1)		E55 T76 F78 Y118 P119 I160 G166 Q167 F169 W170 H202 R210 L213
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.99.7: aldehyde dehydrogenase (FAD-independent).
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0020037 heme binding
GO:0046872 metal ion binding
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8gy3, PDBe:8gy3, PDBj:8gy3
PDBsum8gy3
PubMed
UniProtQ5DW50

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