Structure of PDB 4n9q Chain A Binding Site BS02

Receptor Information
>4n9q Chain A (length=205) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRILAVHASPRGERSQSRRLAEVFLAAYREAHPQARVARREVGRVPLPAV
TEAFVAAAFHPQPEQRSLAMQADLALSDQLVGELFDSDLLVISTPMYNFS
VPSGLKAWIDQIVRLGVTFDFVLDAQYRPLLRGKRALIVTSRGGHGFGPG
GENQAMNHADPWLRTALGFIGIDEVTVVAAEGEESSFEDSCDEAEQRLLA
LARSA
Ligand information
Ligand IDUQ1
InChIInChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3
InChIKeySOECUQMRSRVZQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C
ACDLabs 10.04O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)C
FormulaC14 H18 O4
NameUBIQUINONE-1
ChEMBLCHEMBL1236594
DrugBankDB08689
ZINCZINC000001559692
PDB chain4n9q Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4n9q Identification of NAD(P)H Quinone Oxidoreductase Activity in Azoreductases from P. aeruginosa: Azoreductases and NAD(P)H Quinone Oxidoreductases Belong to the Same FMN-Dependent Superfamily of Enzymes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F60 F120 Y131 F173
Binding residue
(residue number reindexed from 1)		F59 F119 Y127 F169
Annotation score1
Enzymatic activity
Enzyme Commision number 1.6.5.-
1.7.1.17: FMN-dependent NADH-azoreductase.
Gene Ontology
Molecular Function
GO:0003960 NADPH:quinone reductase activity
GO:0009055 electron transfer activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016652 oxidoreductase activity, acting on NAD(P)H as acceptor
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor

View graph for
Molecular Function
External links
PDB RCSB:4n9q, PDBe:4n9q, PDBj:4n9q
PDBsum4n9q
PubMed24915188
UniProtQ9I5F3|AZOR1_PSEAE FMN-dependent NAD(P)H:quinone oxidoreductase 1 (Gene Name=azoR1)

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