Structure of PDB 4qis Chain B Binding Site BS01

Receptor Information
>4qis 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
VLVCATTPEEAALVEAAGADAVVAQGIEAGGHRGVFEPERGDAAIGTLAL
VRLLAARGSLPVVAAGGIMDGRGIRAALELGASAVQMGTAFVLCPESSAN
AAYREALKGPRAARTALTVTMSGRSARGLPNRMFFDAAAPGVPPLPDYPF
VYDATKALQTAALARGNHDFAAQWAGQGAALARELPAAELLRTLVEELR
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain4qis Chain B Residue 401 [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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PDB4qis Crystal structures and reaction mechanisms of nitroalkane oxidase (NAO) from Pseudomonas aeruginosa
Resolution1.906 Å
Binding residue
(original residue number in PDB)		P19 M20 L21 N69 F71 H133 Q176 A180 G181 G218 Q237 G239 T240 W325
Binding residue
(residue number reindexed from 1)		P18 M19 L20 N68 F70 H132 Q175 A179 G180 G217 Q236 G238 T239 W324
Annotation score1
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:4qis, PDBe:4qis, PDBj:4qis
PDBsum4qis
PubMed
UniProtA0A0M3KKW0

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