Structure of PDB 3keg Chain B Binding Site BS03

Receptor Information
>3keg Chain B (length=206) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRILAVHASPRGERSQSRRLAEVFLAAYREAHPQARVARREVGRVPLPAV
TEAFVAAAFHPQPEQRSLAMQADLALSDQLVGELFDSDLLVISTPMYNFS
VPSGLKAWIDQIVRLGVTFDFVLDNGVAQFRPLLRGKRALIVTSRGGHGF
GPGGENQAMNHADPWLRTALGFIGIDEVTVVAAEGEESFEDSCDEAEQRL
LALARS
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 chain3keg Chain B Residue 213 [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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PDB3keg Role of tyrosine 131 in the active site of paAzoR1, an azoreductase with specificity for the inflammatory bowel disease prodrug balsalazide
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S10 R12 S16 Q17 S18 P96 M97 Y98 N99 S145 G147 G148 E187
Binding residue
(residue number reindexed from 1)		S9 R11 S15 Q16 S17 P95 M96 Y97 N98 S144 G146 G147 E186
Annotation score1
Enzymatic activity
Enzyme Commision number 1.6.5.-
1.7.1.17: FMN-dependent NADH-azoreductase.
Gene Ontology
Molecular Function
GO:0003960 NADPH:quinone reductase activity
GO:0009055 electron transfer activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016652 oxidoreductase activity, acting on NAD(P)H as acceptor
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor

View graph for
Molecular Function
External links
PDB RCSB:3keg, PDBe:3keg, PDBj:3keg
PDBsum3keg
PubMed20057057
UniProtQ9I5F3|AZOR1_PSEAE FMN-dependent NAD(P)H:quinone oxidoreductase 1 (Gene Name=azoR1)

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