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Literature summary for 2.5.1.15 extracted from

  • Hevener, K.E.; Yun, M.K.; Qi, J.; Kerr, I.D.; Babaoglu, K.; Hurdle, J.G.; Balakrishna, K.; White, S.W.; Lee, R.E.
    Structural studies of pterin-based inhibitors of dihydropteroate synthase (2010), J. Med. Chem., 53, 166-177.
    View publication on PubMedView publication on EuropePMC
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Application

Application Comment Organism
biotechnology the Bacillus anthracis DHPS pterin-binding pocket is analysed using five docking programs (FlexX, Surflex, Glide, GOLD, and DOCK) and nine scoring functions using pose selection/scoring and enrichment studies. Pose selection and scoring use the 7-amino-3-(1-carboxyethyl)-1-methyl-pyrimido (4,5-c)- pyridazine-4,5(1H; 6H)-dione (AMPPD) co-crystal structure as the source structure. RMSD calculations are used to determine how well specific docking/scoring combinations pose and score the ligand in the pterin site. Surflex with Surflex-Score and Glide with GlideScore are the best overall performers for use in virtual screening against the DHPS target, with neither combination showing statistically significant superiority over the other in enrichment studies or pose selection. Post-docking ligand relaxation and consensus scoring does not improve overall enrichment Pneumocystis jirovecii

Inhibitors

Inhibitors Comment Organism Structure
7-amino-3-(1-carboxyethyl)-1-methyl-pyrimido (4,5-c)-pyridazine-4,5(1H,6H)-dione
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 Pneumocystis jirovecii

Organism

Organism UniProt Comment Textmining
Pneumocystis jirovecii
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-
-

Synonyms

Synonyms Comment Organism
DHPS
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 Pneumocystis jirovecii
dihydropteroate synthase
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 Pneumocystis jirovecii