Structure of PDB 4yqe Chain B Binding Site BS02

Receptor Information
>4yqe Chain B (length=194) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKA
GGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASG
ALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAAQELFDV
SQGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNG
Ligand information
Ligand IDPLQ
InChIInChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
InChIKeyAZQWKYJCGOJGHM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		O=C1C=CC(=O)C=C1
OpenEye OEToolkits 1.5.0C1=CC(=O)C=CC1=O
FormulaC6 H4 O2
Name1,4-benzoquinone;
cyclohexa-2,5-diene-1,4-dione;
QUINONE RING OF THE PLASTOQUINONE 9
ChEMBLCHEMBL8320
DrugBank
ZINCZINC000000895247
PDB chain4yqe Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4yqe Quantum Calculations Indicate Effective Electron Transfer between FMN and Benzoquinone in a New Crystal Structure of Escherichia coli WrbA.
Resolution1.33 Å
Binding residue
(original residue number in PDB)		W97 H132
Binding residue
(residue number reindexed from 1)		W97 H132
Annotation score1
Enzymatic activity
Enzyme Commision number 1.6.5.2: NAD(P)H dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0008753 NADPH dehydrogenase (quinone) activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0050136 NADH:ubiquinone reductase (non-electrogenic) activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006979 response to oxidative stress
Cellular Component
GO:0005829 cytosol
GO:0016020 membrane
GO:0032991 protein-containing complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4yqe, PDBe:4yqe, PDBj:4yqe
PDBsum4yqe
PubMed27183467
UniProtP0A8G6|NQOR_ECOLI NAD(P)H dehydrogenase (quinone) (Gene Name=wrbA)

[Back to BioLiP]