Target
Adenosine 5'-phosphosulfate reductase
Ligand
BDBM25462
Substrate
BDBM25461
Meas. Tech.
Determination of Dissociation Constant (Kd)
pH
7.5±n/a
Temperature
303.15±n/a K
Kd
37110±n/a nM
Citation
 Cosconati, SHong, JANovellino, ECarroll, KSGoodsell, DSOlson, AJ Structure-based virtual screening and biological evaluation of Mycobacterium tuberculosis adenosine 5'-phosphosulfate reductase inhibitors. J Med Chem 51:6627-30 (2008) [PubMed]  Article 
Target
Name:
Adenosine 5'-phosphosulfate reductase
Synonyms:
3-phosphoadenylylsulfate reductase | Adenosine Phosphosulfate Reductase (APSR) | CYSH_MYCTO | PAPS reductase, thioredoxin dependent | PAPS sulfotransferase | PAdoPS reductase | cysH | phosphoadenosine phosphosulfate reductase
Type:
Oxidoreductase
Mol. Mass.:
27417.08
Organism:
Mycobacterium tuberculosis
Description:
Proteins were expressed by transforming a reductase-containing plasmid into E. coli cells.
Residue:
254
Sequence:
MSGETTRLTEPQLRELAARGAAELDGATATDMLRWTDETFGDIGGAGGGVSGHRGWTTCNYVVASNMADAVLVDLAAKVRPGVPVIFLDTGYHFVETIGTRDAIESVYDVRVLNVTPEHTVAEQDELLGKDLFARNPHECCRLRKVVPLGKTLRGYSAWVTGLRRVDAPTRANAPLVSFDETFKLVKVNPLAAWTDQDVQEYIADNDVLVNPLVREGYPSIGCAPCTAKPAEGADPRSGRWQGLAKTECGLHAS
  
Inhibitor
Name:
BDBM25462
Synonyms:
2,3-dinitro-9H-fluoren-9-one | NSC133896
Type:
Small organic molecule
Emp. Form.:
C13H6N2O5
Mol. Mass.:
270.1971
SMILES:
[O-][N+](=O)c1cc2C(=O)c3ccccc3-c2cc1[N+]([O-])=O
Structure:
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Substrate
Name:
BDBM25461
Synonyms:
Adenosine 5-Phosphosulfate | Adenosine Phosphosulfate (APS) | Adenylyl sulfate | [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
Type:
Nucleoside or nucleotide
Emp. Form.:
C10H14N5O10PS
Mol. Mass.:
427.284
SMILES:
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O
Structure:
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