Structure of PDB 3w79 Chain A Binding Site BS03

Receptor Information
>3w79 Chain A (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 IDORI
InChIInChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+
InChIKeyPURJGKXXWJKIQR-ISLYRVAYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(ccc2O)N=Nc3ccc(cc3)S(=O)(=O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(ccc2O)/N=N/c3ccc(cc3)S(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)c3ccc(/N=N/c2c1ccccc1c(O)cc2)cc3
FormulaC16 H12 N2 O4 S
Name4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid;
Orange I
ChEMBL
DrugBank
ZINCZINC000004416663
PDB chain3w79 Chain B Residue 302 [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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PDB3w79 Structures of AzrA and of AzrC complexed with substrate or inhibitor: insight into substrate specificity and catalytic mechanism.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F125 Y127 F172
Binding residue
(residue number reindexed from 1)		F124 Y126 F171
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:3w79, PDBe:3w79, PDBj:3w79
PDBsum3w79
PubMed24531489
UniProtC0STY1

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