Structure of PDB 4q4k Chain A Binding Site BS01

Receptor Information
>4q4k Chain A (length=351) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTDRFTRLLGIQQPIIQAPMLGVSTPALAAAVSNAGGLGSIAITGSAAEK
GRALIREVRGLTDKPFNVNLFCHRPGQADPARERAWLDYLKPLFAEFGAE
PPVRLKNIYLSFLEDPTLLPMLLEERPAAVSFHFGAPPRDQVRALQAVGI
RVLVCATTPEEAALVEAAGADAVVAQGIEAGGHRGVFEPERGDAAIGTLA
LVRLLAARGSLPVVAAGGIMDGRGIRAALELGASAVQMGTAFVLCPESSA
NAAYREALKGPRAARTALTVTMSGRSARGLPNRMFFDAAAPGVPPLPDYP
FVYDATKALQTAALARGNHDFAAQWAGQGAALARELPAAELLRTLVEELR
G
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 chain4q4k 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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PDB4q4k The Combined Structural and Kinetic Characterization of a Bacterial Nitronate Monooxygenase from Pseudomonas aeruginosa PAO1 Establishes NMO Class I and II.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		A18 P19 M20 L21 N69 F71 H133 Q176 A180 G181 G182 G217 G218 G239 T240 W325
Binding residue
(residue number reindexed from 1)		A18 P19 M20 L21 N69 F71 H133 Q176 A180 G181 G182 G217 G218 G239 T240 W325
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.12.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0018580 nitronate monooxygenase activity
Biological Process
GO:0009636 response to toxic substance

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4q4k, PDBe:4q4k, PDBj:4q4k
PDBsum4q4k
PubMed25002579
UniProtQ9HWH9|NMO_PSEAE Nitronate monooxygenase (Gene Name=nmoA)

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