Structure of PDB 4m0c Chain A Binding Site BS01

Receptor Information
>4m0c Chain A (length=212) Species: 261594 (Bacillus anthracis str. 'Ames Ancestor') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNKTLIINAHPKVDDTSSVSIKVFKHFLESYKELISNNETIEQINLYDDV
VPMIDKTVLSAWEKQGNGQELTREEQKVTERMSEILQQFKSANTYVIVLP
LHNFNIPSKLKDYMDNIMIARETFKYTETGSVGLLKDGRRMLVIQASGGI
YTNDDWYTDVEYSHKYLKAMFNFLGIEDYQIVRAQGTAVLDPTEVLQNAY
KEVEEAASRLAN
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 chain4m0c Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m0c The crystal structure of a FMN-dependent NADH-azoreductase from Bacillus anthracis str. Ames Ancestor in complex with FMN.
Resolution2.073 Å
Binding residue
(original residue number in PDB)		H10 S18 V19 S20 L101 H102 N103 F104 S147 G148 G149 Y151 T187
Binding residue
(residue number reindexed from 1)		H10 S18 V19 S20 L101 H102 N103 F104 S147 G148 G149 Y151 T187
Annotation score1
Enzymatic activity
Enzyme Commision number 1.6.5.-
1.7.1.17: FMN-dependent NADH-azoreductase.
Gene Ontology
Molecular Function
GO:0003674 molecular_function
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
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4m0c, PDBe:4m0c, PDBj:4m0c
PDBsum4m0c
PubMed
UniProtQ81UB2|AZOR1_BACAN FMN-dependent NADH:quinone oxidoreductase 1 (Gene Name=azoR1)

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