Structure of PDB 1x77 Chain B Binding Site BS02

Receptor Information
>1x77 Chain B (length=174) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKVLGISGSLRSGSYNSAALQEAIGLVPPGMSIELADISGIPLYNEDVYA
LGFPPAVERFREQIRAADALLFATPEYNYSMAGVLKNAIDWASRPPEQPF
SGKPAAILGASAGRFGTARAQYHLRQTLVFLDVHPLNKPEVMISSAQNAF
DAQGRLLDDKARELIQQQLQALQL
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 chain1x77 Chain B Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1x77 Structure determination of an FMN reductase from Pseudomonas aeruginosa PA01 using sulfur anomalous signal.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S15 R17 S20 Y21 N22 P81 E82 Y83 N84 G122
Binding residue
(residue number reindexed from 1)		S9 R11 S14 Y15 N16 P75 E76 Y77 N78 G116
Annotation score2
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0052873 FMN reductase (NADPH) activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1x77, PDBe:1x77, PDBj:1x77
PDBsum1x77
PubMed16552139
UniProtQ9I4D4|FMNRE_PSEAE NAD(P)H-dependent FMN reductase PA1204 (Gene Name=PA1204)

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