Inhibitors | Comment | Organism | Structure |
---|---|---|---|
additional information | discovery of a series of 3,6-disubstituted triazolothiadiazoles as potent dCTPase inhibitors. The best compounds display good correlation between enzymatic inhibition and target engagement, together with efficacy in a cellular synergy model, deeming them as a promising starting point for hit-to-lead development. Docking study, overview. The active site C of the dCTPase enzyme is used for docking. Here, the cytosine base of dCTP is wedged between Trp47 and Trp73, and formed an edge-to-face pi-pi interaction with Tyr102. H-bonds are present between the cytosine 4-amino group and His51, and the 2-oxo group and His38. Additional H-bonds are present between the ribose ring oxygen and Tyr102, the ribose 3'-OH and Asp98, the alpha-phosphate and Glu63, and the beta-phosphate and Lys121 and Arg128. The substrate triphosphate group is in close proximity to a cluster of acidic residues capable of coordinating divalent cations | Homo sapiens |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | Q9H773 | - |
- |
Synonyms | Comment | Organism |
---|---|---|
dCTP pyrophosphatase 1 | - |
Homo sapiens |
dCTPase | - |
Homo sapiens |
General Information | Comment | Organism |
---|---|---|
physiological function | the dCTP pyrophosphatase 1 (dCTPase) is involved in the regulation of the cellular dNTP pool and has been linked to cancer progression | Homo sapiens |