Structure of PDB 4qis Chain A Binding Site BS01

Receptor Information
>4qis Chain A (length=346) Species: 1352354 (Pseudomonas aeruginosa PAO581) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFTRLLGIQQPIIQAPMLGVSTPALAAAVSNAGGLGSIAITGSAAEKGRA
LIREVRGLTDKPFNVNLFCHRPGQADPARERAWLDYLKPLFAEFGAEPPV
RLKNIYLSFLEDPTLLPMLLEERPAAVSFHFGAPPRDQVRALQAVGIRVL
VCATTPEEAALVEAAGADAVVAQGIEAGGHRGVFEPERGDAAIGTLALVR
LLAARGSLPVVAAGGIMDGRGIRAALELGASAVQMGTAFVLCPESSANAA
YREALKGPRAARTALTVTMSGRSARGLPNRMFFDAAAPGVPPLPDYPFVY
DATKALQTAALARGNHDFAAQWAGQGAALARELPAAELLRTLVEEL
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 A 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)		A18 P19 M20 L21 N69 F71 H133 Q176 A180 G181 G217 G218 G239 T240 W325
Binding residue
(residue number reindexed from 1)		A15 P16 M17 L18 N66 F68 H130 Q173 A177 G178 G214 G215 G236 T237 W322
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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