Structure of PDB 3gfr Chain A Binding Site BS01

Receptor Information
>3gfr Chain A (length=167) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLVINGTPRKHGRTRIAASYIAALYHTDLIDLSEFVLPVFNGEAEQSELL
KVQELKQRVTKADAIVLLSPEYHSGMSGALKNALDFLSSEQFKYKPVALL
AVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLLPVHIDVENATVAENI
KESIKELVEELSMFAKA
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 chain3gfr Chain A Residue 175 [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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PDB3gfr A single intersubunit salt bridge affects oligomerization and catalytic activity in a bacterial quinone reductase
Resolution2.403 Å
Binding residue
(original residue number in PDB)		T9 R11 G14 R15 T16 P72 E73 Y74 H75 V104 A105 G106
Binding residue
(residue number reindexed from 1)		T7 R9 G12 R13 T14 P70 E71 Y72 H73 V102 A103 G104
Annotation score4
Enzymatic activity
Enzyme Commision number 1.7.-.-
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3gfr, PDBe:3gfr, PDBj:3gfr
PDBsum3gfr
PubMed19682074
UniProtO07529|AZR_BACSU FMN-dependent NADPH-azoreductase (Gene Name=azr)

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