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Literature summary extracted from

  • Familiar, O.; Munier-Lehmann, H.; Negri, A.; Gago, F.; Douguet, D.; Rigouts, L.; Hernandez, A.I.; Camarasa, M.J.; Perez-Perez, M.J.
    Exploring acyclic nucleoside analogues as inhibitors of Mycobacterium tuberculosis thymidylate kinase (2008), ChemMedChem, 3, 1083-1093.
    View publication on PubMed

Crystallization (Commentary)

EC Number Crystallization (Comment) Organism
2.7.4.9 molecular dynamics simulation of interaction with acyclic nucleoside analogue inhibitors. Key interaction of residue R95 and the distal substituent Homo sapiens
2.7.4.9 molecular dynamics simulation of interaction with acyclic nucleoside analogue inhibitors. Key interaction of residue R95 and the distal substituent Mycobacterium tuberculosis

Inhibitors

EC Number Inhibitors Comment Organism Structure
2.7.4.9 (Z)-1-(4-(thymin-1-yl)but-2-enyl)-1H-benzo[c,d]indol-2(1H)one
-
 Mycobacterium tuberculosis
2.7.4.9 (Z)-2-(4-(5-bromouracil-1-yl)but-2-enyl)-1H-benzo[d,e] isoquinoline-1,3(2H)-dione
-
 Mycobacterium tuberculosis
2.7.4.9 (Z)-2-(4-(thymin-1-yl)but-2-enyl)-1H-benzo[d,e]isoquinoline-1,3(2H)-dione
-
 Mycobacterium tuberculosis
2.7.4.9 (Z)-2-(4-(thymin-1-yl)but-2-enyl)-2,3-dihydro-1H-benzo-[d,e]isoquinolin-1-one
-
 Mycobacterium tuberculosis
2.7.4.9 (Z)-2-(4-(thymin-1-yl)but-2-enyl)-2H-naphtho[1,8 cd]isothiazole-1,1-dioxide
-
 Mycobacterium tuberculosis
2.7.4.9 (Z)-2-(4-(thymin-1-yl)but-2-enyl)-6-nitrobenzo[c,d]indol-2(1H)one
-
 Mycobacterium tuberculosis
2.7.4.9 additional information acyclic nucleoside analogues (Z)-2-(4-(thymin-1-yl)but-2-enyl)-1H-benzo[d,e]isoquinoline-1,3(2H)-dione and (Z)-2-(4-(thymin-1-yl)but-2-enyl)-2,3-dihydro-1H-benzo-[d,e]isoquinolin-1-one are not inhibitory up to 0.02 mM Homo sapiens
2.7.4.9 thymidine
-
 Mycobacterium tuberculosis

KM Value [mM]

EC Number KM Value [mM] KM Value Maximum [mM] Substrate Comment Organism Structure
2.7.4.9 0.0045
-
 dTMP
-
 Homo sapiens
2.7.4.9 0.0045
-
 dTMP
-
 Mycobacterium tuberculosis

Organism

EC Number Organism UniProt Comment Textmining
2.7.4.9 Homo sapiens
-
-
-
2.7.4.9 Mycobacterium tuberculosis P9WKE1
-
-

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
2.7.4.9 ATP + dTMP
-
 Homo sapiens ADP + dTDP
-
 ?
2.7.4.9 ATP + dTMP
-
 Mycobacterium tuberculosis ADP + dTDP
-
 ?

Ki Value [mM]

EC Number Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
2.7.4.9 0.00027
-
 (Z)-2-(4-(thymin-1-yl)but-2-enyl)-2H-naphtho[1,8 cd]isothiazole-1,1-dioxide pH 7.4 Mycobacterium tuberculosis
2.7.4.9 0.00042
-
 (Z)-1-(4-(thymin-1-yl)but-2-enyl)-1H-benzo[c,d]indol-2(1H)one pH 7.4 Mycobacterium tuberculosis
2.7.4.9 0.00075
-
 (Z)-2-(4-(thymin-1-yl)but-2-enyl)-6-nitrobenzo[c,d]indol-2(1H)one pH 7.4 Mycobacterium tuberculosis
2.7.4.9 0.0011
-
 (Z)-2-(4-(5-bromouracil-1-yl)but-2-enyl)-1H-benzo[d,e] isoquinoline-1,3(2H)-dione pH 7.4 Mycobacterium tuberculosis
2.7.4.9 0.0014
-
 (Z)-2-(4-(thymin-1-yl)but-2-enyl)-2,3-dihydro-1H-benzo-[d,e]isoquinolin-1-one pH 7.4 Mycobacterium tuberculosis
2.7.4.9 0.0019
-
 (Z)-2-(4-(thymin-1-yl)but-2-enyl)-1H-benzo[d,e]isoquinoline-1,3(2H)-dione pH 7.4 Mycobacterium tuberculosis
2.7.4.9 0.027
-
 thymidine pH 7.4 Mycobacterium tuberculosis