Structure of PDB 4qiu Chain B Binding Site BS02

Receptor Information
>4qiu Chain B (length=350) Species: 1352354 (Pseudomonas aeruginosa PAO581) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDRFTRLLGIQQPIIQAPMLGVSTPALAAAVSNAGGLGSIAITGSAAEKG
RALIREVRGLTDKPFNVNLFCHRPGQADPARERAWLDYLKPLFAEFGAEP
PVRLKNIYLSFLEDPTLLPMLLEERPAAVSFHFGAPPRDQVRALQAVGIR
VLVCATTPEEAALVEAAGADAVVAQGIEAGGCRGVFEPERGDAAIGTLAL
VRLLAARGSLPVVAAGGIMDGRGIRAALELGASAVQMGTAFVLCPESSAN
AAYREALKGPRAARTALTVTMSGRSARGLPNRMFFDAAAPGVPPLPDYPF
VYDATKALQTAALARGNHDFAAQWAGQGAALARELPAAELLRTLVEELRG
Ligand information
Ligand IDN1P
InChIInChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3
InChIKeyJSZOAYXJRCEYSX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC[N+](=O)[O-]
CACTVS 3.385CCC[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)CCC
FormulaC3 H7 N O2
Name1-nitropropane
ChEMBLCHEMBL1449933
DrugBank
ZINCZINC000001693429
PDB chain4qiu Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qiu Crystal structures and reaction mechanisms of nitroalkane oxidase (NAO) from Pseudomonas aeruginosa
Resolution1.401 Å
Binding residue
(original residue number in PDB)		L21 W325
Binding residue
(residue number reindexed from 1)		L20 W324
Annotation score2
Enzymatic activity
Enzyme Commision number 1.7.3.1: nitroalkane oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0018580 nitronate monooxygenase activity
GO:0052664 nitroalkane oxidase activity
Biological Process
GO:0009636 response to toxic substance

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4qiu, PDBe:4qiu, PDBj:4qiu
PDBsum4qiu
PubMed
UniProtA0A0M3KKW2

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