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Literature summary for 2.1.1.148 extracted from

  • Alexandrova, L.A.; Chekhov, V.O.; Shmalenyuk, E.R.; Kochetkov, S.N.; El-Asrar, R.A.; Herdewijn, P.
    Synthesis and evaluation of C-5 modified 2-deoxyuridine monophosphates as inhibitors of M. tuberculosis thymidylate synthase (2015), Bioorg. Med. Chem., 23, 7131-7137.
    View publication on PubMed

Crystallization (Commentary)

Crystallization (Comment) Organism
molecular modeling of the complex with inhibitor 5-undecyloxymethyl-2'-deoxyuridine 5'-monophosphate. Inhibitor contacts mainly with amino acid residues of subunits A and C. The hydrophobic substituent at the C-5 position of nucleic base occupies active site mainly due to lipophilic interactions. Several amino acids of the active site such as Arg95, Gln103, Arg107, Arg172, and Gln106 being involved in the interaction with natural substrate dUMP contribute for affinity due to hydrogen bonds Mycobacterium tuberculosis

Inhibitors

Inhibitors Comment Organism Structure
5-undecyloxymethyl-2'-deoxyuridine 5'-monophosphate no activity against classical thymidylate synthase ThyA, EC 2.1.1.45 Mycobacterium tuberculosis

Organism

Organism UniProt Comment Textmining
Mycobacterium tuberculosis
-
-
-

Synonyms

Synonyms Comment Organism
ThyX
-
Mycobacterium tuberculosis

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0083
-
pH not specified in the publication, temperature not specified in the publication Mycobacterium tuberculosis 5-undecyloxymethyl-2'-deoxyuridine 5'-monophosphate