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 | 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 | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | P34896 | - |
- |
Plasmodium falciparum | - |
- |
- |
Synonyms | Comment | Organism |
---|---|---|
serine hydroxymethyltransferase | - |
Plasmodium falciparum |
serine hydroxymethyltransferase | - |
Homo sapiens |
SHMT | - |
Plasmodium falciparum |
SHMT | - |
Homo sapiens |