Structure of PDB 3w7a Chain C Binding Site BS02

Receptor Information
>3w7a Chain C (length=210) Species: 391699 (Bacillus sp. B29) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKVLFITANPNSAEGSFGMAVGEAFIEAYKNEHPQDEVVTIDLFNTTVPA
IDADVFAAWGKFAAGEGFEALTEVQQQKVAAMNTNLETFMNADRYVFVTP
MWNFSYPPVVKAYLDNVAIAGKTFKYTENGPVGLLEGKKALHIQATGGVY
SEGAYAAVDFGRNHLKTVLGFVGVNDTEYIAVEGMNANPEKAQEIKEAAI
ANARELAKRF
Ligand information
Ligand IDRE8
InChIInChI=1S/C20H14N2O4S/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17/h1-12,23H,(H,24,25,26)/b22-21+
InChIKeyJSAKRLDIZOGQTN-QURGRASLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc2ccccc2c1N=Nc3ccc(c4ccccc34)[S](O)(=O)=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)ccc(c2/N=N/c3ccc(c4c3cccc4)S(=O)(=O)O)O
ACDLabs 12.01O=S(=O)(O)c4ccc(/N=N/c2c1ccccc1ccc2O)c3ccccc34
OpenEye OEToolkits 1.7.6c1ccc2c(c1)ccc(c2N=Nc3ccc(c4c3cccc4)S(=O)(=O)O)O
FormulaC20 H14 N2 O4 S
Name4-[(E)-(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid;
Acid red 88
ChEMBLCHEMBL122275
DrugBank
ZINCZINC000003846900
PDB chain3w7a Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w7a Structures of AzrA and of AzrC complexed with substrate or inhibitor: insight into substrate specificity and catalytic mechanism.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N104 N187
Binding residue
(residue number reindexed from 1)		N103 N186
Annotation score1
Enzymatic activity
Enzyme Commision number 1.6.5.-
1.7.1.17: FMN-dependent NADH-azoreductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3w7a, PDBe:3w7a, PDBj:3w7a
PDBsum3w7a
PubMed24531489
UniProtC0STY1

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