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Literature summary for 2.1.2.1 extracted from

  • Franca, T.C.; Wilter, A.; Ramalho, T.C.; Pascutti, P.G.; Figueroa-Villar, J.D.
    Molecular dynamics of the interaction of Plasmodium falciparum and human serine hydroxymethyltransferase with 5-formyl-6-hydrofolic acid analogues: design of new potential antimalarials (2006), J. Braz. Chem. Soc., 17, 1383-1392.
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Application

Application Comment Organism
analysis molecular dynamics simulations and interaction energy analysis for compounds designed as potential selective inhibitors of Plasmodium falciparum SHMT based on the conformational and dynamics differences observed between the residues Asp146 and Glu137 in the active sites of human SHMT and Plasmodium falciparum SHMT, respectively Plasmodium falciparum
analysis molecular dynamics simulations and interaction energy analysis for compounds designed as potential selective inhibitors of Plasmodium falciparum SHMT based on the conformational and dynamics differences observed between the residues Asp146 and Glu137 in the active sites of human SHMT and Plasmodium falciparum SHMT, respectively Homo sapiens

Inhibitors

Inhibitors Comment Organism Structure
additional information prototypes with negative total charge have greater affinity for Plasmodium falciparum SHMT than for human SHMT Homo sapiens
additional information in order to act as selective ligands for the active site, the tails of the 5-formyl-6-hydrofolic acid analogues as potential selective inhibitors should be short to avoid the repulsive interactions with residues Lys138, Lys139 and Lys140 of the active site of SHMT, the tails may be longer, but in that case they must possess both negative and positive charges at the right positions, in order to explore their interactions with Lys138, Lys139, Lys140 and Glu137, prototypes with negative total charge have greater affinity for Plasmodium falciparum SHMT than for human SHMT Plasmodium falciparum

Organism

Organism UniProt Comment Textmining
Homo sapiens P34896
-
-
Plasmodium falciparum
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-
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Synonyms

Synonyms Comment Organism
serine hydroxymethyltransferase
-
 Plasmodium falciparum
serine hydroxymethyltransferase
-
 Homo sapiens
SHMT
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 Plasmodium falciparum
SHMT
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 Homo sapiens