Structure of PDB 4qit Chain B Binding Site BS02

Receptor Information
>4qit Chain B (length=349) 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
VLVCATTPEEAALVEAAGADAVVAQGIEAGGSRGVFEPERGDAAIGTLAL
VRLLAARGSLPVVAAGGIMDGRGIRAALELGASAVQMGTAFVLCPESSAN
AAYREALKGPRAARTALTVTMSGRSARGLPNRMFFDAAAPGVPPLPDYPF
VYDATKALQTAALARGNHDFAAQWAGQGAALARELPAAELLRTLVEELR
Ligand information
Ligand IDNIE
InChIInChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
InChIKeyMCSAJNNLRCFZED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)CC
OpenEye OEToolkits 1.5.0CC[N+](=O)[O-]
FormulaC2 H5 N O2
Namenitroethane
ChEMBLCHEMBL15625
DrugBank
ZINCZINC000008637290
PDB chain4qit Chain B Residue 402 [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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PDB4qit Crystal structures and reaction mechanisms of nitroalkane oxidase (NAO) from Pseudomonas aeruginosa
Resolution1.4 Å
Binding residue
(original residue number in PDB)		F71 G182 S183 W325
Binding residue
(residue number reindexed from 1)		F70 G181 S182 W324
Annotation score5
Enzymatic activity
Enzyme Commision number 1.7.3.1: nitroalkane oxidase.
Gene Ontology
Molecular Function
GO:0018580 nitronate monooxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:4qit, PDBe:4qit, PDBj:4qit
PDBsum4qit
PubMed
UniProtA0A0M3KKW1

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