Structure of PDB 3w79 Chain B Binding Site BS03

Receptor Information

>3w79 Chain B (length=210) Species: 391699 (Bacillus sp. B29)

TKVLFITANPNSAEGSFGMAVGEAFIEAYKNEHPQDEVVTIDLFNTTVPA
IDADVFAAWGKFAAGEGFEALTEVQQQKVAAMNTNLETFMNADRYVFVTP
MWNFSYPPVVKAYLDNVAIAGKTFKYTENGPVGLLEGKKALHIQATGGVY
SEGAYAAVDFGRNHLKTVLGFVGVNDTEYIAVEGMNANPEKAQEIKEAAI
ANARELAKRF

Ligand information

• Ligand ID: ORI
• InChI: InChI=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+
• InChIKey: PURJGKXXWJKIQR-ISLYRVAYSA-N
• SMILES:
  CACTVS 3.370: Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)c(ccc2O)N=Nc3ccc(cc3)S(=O)(=O)O
  OpenEye OEToolkits 1.7.6: c1ccc2c(c1)c(ccc2O)/N=N/c3ccc(cc3)S(=O)(=O)O
  ACDLabs 12.01: O=S(=O)(O)c3ccc(/N=N/c2c1ccccc1c(O)cc2)cc3
• Formula: C16 H12 N2 O4 S
• Name: 4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid;
  Orange I
• ZINC: ZINC000004416663
• PDB chain: 3w79 Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3w79 Structures of AzrA and of AzrC complexed with substrate or inhibitor: insight into substrate specificity and catalytic mechanism.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): N104 G149 Y151
• Binding residue (residue number reindexed from 1): N103 G148 Y150
• Annotation score: 1

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

External links

• PDB: RCSB:3w79, PDBe:3w79, PDBj:3w79
• PDBsum: 3w79
• PubMed: 24531489
• UniProt: C0STY1