Structure of PDB 3w78 Chain B Binding Site BS01

Receptor Information
>3w78 Chain B (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 IDCBD
InChIInChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
InChIKeyYKCWQPZFAFZLBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1nc(nc(n1)Nc5ccc(Nc4cc(c(N)c3C(=O)c2ccccc2C(=O)c34)S(=O)(=O)O)cc5S(=O)(=O)O)Nc6ccccc6S(=O)(=O)O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(c(c4)S(=O)(=O)O)Nc5nc(nc(n5)Cl)Nc6ccccc6S(=O)(=O)O
CACTVS 3.341Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4[S](O)(=O)=O)n3)c(c2)[S](O)(=O)=O)c5C(=O)c6ccccc6C(=O)c15)[S](O)(=O)=O
FormulaC29 H20 Cl N7 O11 S3
NameCIBACRON BLUE
ChEMBLCHEMBL572528
DrugBankDB02633
ZINCZINC000085427635
PDB chain3w78 Chain A 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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PDB3w78 Structures of AzrA and of AzrC complexed with substrate or inhibitor: insight into substrate specificity and catalytic mechanism.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		N104 G149 V150 Y151 Y156 N187 A188
Binding residue
(residue number reindexed from 1)		N103 G148 V149 Y150 Y155 N186 A187
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:3w78, PDBe:3w78, PDBj:3w78
PDBsum3w78
PubMed24531489
UniProtC0STY1

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