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Literature summary for 3.6.1.12 extracted from

  • Llona-Minguez, S.; Hoeglund, A.; Wiita, E.; Almloef, I.; Mateus, A.; Calderon-Montano, J.M.; Cazares-Koerner, C.; Homan, E.; Loseva, O.; Baranczewski, P.; Jemth, A.S.; Haeggblad, M.; Martens, U.; Lundgren, B.; Artursson, P.; Lundbaeck, T.; Jenmalm Jensen, A.; Warpman Berglund, U.; Scobie, M.; , H.
    Identification of triazolothiadiazoles as potent inhibitors of the dCTP pyrophosphatase 1 (2017), J. Med. Chem., 60, 2148-2154 .
    View publication on PubMed
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Inhibitors

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

Organism UniProt Comment Textmining
Homo sapiens Q9H773
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-

Synonyms

Synonyms Comment Organism
dCTP pyrophosphatase 1
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 Homo sapiens
dCTPase
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 Homo sapiens

General Information

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