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High-resolution structures of Trypanosoma brucei pteridine reductase ligand complexes inform on the placement of new molecular entities in the active site of a potential drug target.

Dawson A, Tulloch LB, Barrack KL, Hunter WN
Acta Crystallogr D Biol Crystallogr 66 1334-40 (2010)
Related entries: 2x9g, 2x9v, 3mcv

Cited: 12 times
EuropePMC logo PMID: 21123874

Abstract

Pteridine reductase (PTR1) is a potential target for drug development against parasitic Trypanosoma and Leishmania species. These protozoa cause serious diseases for which current therapies are inadequate. High-resolution structures have been determined, using data between 1.6 and 1.1 Å resolution, of T. brucei PTR1 in complex with pemetrexed, trimetrexate, cyromazine and a 2,4-diaminopyrimidine derivative. The structures provide insight into the interactions formed by new molecular entities in the enzyme active site with ligands that represent lead compounds for structure-based inhibitor development and to support early-stage drug discovery.

Reviews - 2x9n mentioned but not cited (1)

  1. The Potential of Secondary Metabolites from Plants as Drugs or Leads against Protozoan Neglected Diseases-Part III: In-Silico Molecular Docking Investigations. Ogungbe IV, Setzer WN. Molecules 21 E1389 (2016)

Articles - 2x9n mentioned but not cited (2)

  1. Identification of Novel Potential Inhibitors of Pteridine Reductase 1 in Trypanosoma brucei via Computational Structure-Based Approaches and in Vitro Inhibition Assays. Kimuda MP, Laming D, Hoppe HC, Tastan Bishop Ö. Molecules 24 E142 (2019)
  2. Crystal structures of FolM alternative dihydrofolate reductase 1 from Brucella suis and Brucella canis. Porter I, Neal T, Walker Z, Hayes D, Fowler K, Billups N, Rhoades A, Smith C, Smith K, Staker BL, Dranow DM, Mayclin SJ, Subramanian S, Edwards TE, Myler PJ, Asojo OA. Acta Crystallogr F Struct Biol Commun 78 31-38 (2022)


Reviews citing this publication (1)

  1. Structure and dynamics of pteridine reductase 1: the key phenomena relevant to enzyme function and drug design. Panecka-Hofman J, Poehner I. Eur Biophys J 52 521-532 (2023)

Articles citing this publication (8)

  1. Chalcogen Bonding in Protein-Ligand Complexes: PDB Survey and Quantum Mechanical Calculations. Kříž K, Fanfrlík J, Lepšík M. Chemphyschem 19 2540-2548 (2018)
  2. Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery. Linciano P, Dawson A, Pöhner I, Costa DM, Sá MS, Cordeiro-da-Silva A, Luciani R, Gul S, Witt G, Ellinger B, Kuzikov M, Gribbon P, Reinshagen J, Wolf M, Behrens B, Hannaert V, Michels PAM, Nerini E, Pozzi C, di Pisa F, Landi G, Santarem N, Ferrari S, Saxena P, Lazzari S, Cannazza G, Freitas-Junior LH, Moraes CB, Pascoalino BS, Alcântara LM, Bertolacini CP, Fontana V, Wittig U, Müller W, Wade RC, Hunter WN, Mangani S, Costantino L, Costi MP. ACS Omega 2 5666-5683 (2017)
  3. Structure of recombinant Leishmania donovani pteridine reductase reveals a disordered active site. Barrack KL, Tulloch LB, Burke LA, Fyfe PK, Hunter WN. Acta Crystallogr Sect F Struct Biol Cryst Commun 67 33-37 (2011)
  4. Sesquiterpene Lactones with Dual Inhibitory Activity against the Trypanosoma brucei Pteridine Reductase 1 and Dihydrofolate Reductase. Possart K, Herrmann FC, Jose J, Costi MP, Schmidt TJ. Molecules 27 149 (2021)
  5. The crystal structure of Leishmania major N(5),N(10)-methylenetetrahydrofolate dehydrogenase/cyclohydrolase and assessment of a potential drug target. Eadsforth TC, Cameron S, Hunter WN. Mol Biochem Parasitol 181 178-185 (2012)
  6. Combined gene deletion of dihydrofolate reductase-thymidylate synthase and pteridine reductase in Leishmania infantum. Bhattacharya A, Leprohon P, Ouellette M. PLoS Negl Trop Dis 15 e0009377 (2021)
  7. Crystal structure of the ternary complex of Leishmania major pteridine reductase 1 with the cofactor NADP+/NADPH and the substrate folic acid. Dello Iacono L, Di Pisa F, Mangani S. Acta Crystallogr F Struct Biol Commun 78 170-176 (2022)
  8. In Silico and In Vitro Search for Dual Inhibitors of the Trypanosoma brucei and Leishmania major Pteridine Reductase 1 and Dihydrofolate Reductase. Possart K, Herrmann FC, Jose J, Schmidt TJ. Molecules 28 7526 (2023)


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