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A three-dimensional structure of Plasmodium falciparum serine hydroxymethyltransferase in complex with glycine and 5-formyl-tetrahydrofolate. Homology modeling and molecular dynamics.
Biophys Chem. 2005 May 01; 115(1):1-10.BC

Abstract

Cytosolic Plasmodium falciparum serine hydroxymethyltransferase (pfSHMT) is a potential target for antimalarial chemotherapy. Contrasting with the other enzymes involved in the parasite folate cycle, little information is available about this enzyme, and its crystallographic structure is unknown yet. In this paper, we propose a theoretical low-resolution 3D model for pfSHMT in complex with glycine and 5-formyl tetrahydrofolate (5-FTHF) based on homology modeling by multiple alignment followed by intensive optimization, validation and dynamics simulations in water. Comparison between the active sites of our model and that of crystallographic Human SHMT (hSHMT) revealed key differences that could be useful for the design of new selective inhibitors of pfSHMT.

Authors+Show Affiliations

Departamento de Química, Instituto Militar de Engenharia, Praça General Tibúrcio 80-Urca, Rio de Janeiro, Brazil.No affiliation info availableNo affiliation info availableNo affiliation info available

Pub Type(s)

Comparative Study
Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

15848278

Citation

França, Tanos C C., et al. "A Three-dimensional Structure of Plasmodium Falciparum Serine Hydroxymethyltransferase in Complex With Glycine and 5-formyl-tetrahydrofolate. Homology Modeling and Molecular Dynamics." Biophysical Chemistry, vol. 115, no. 1, 2005, pp. 1-10.
França TC, Pascutti PG, Ramalho TC, et al. A three-dimensional structure of Plasmodium falciparum serine hydroxymethyltransferase in complex with glycine and 5-formyl-tetrahydrofolate. Homology modeling and molecular dynamics. Biophys Chem. 2005;115(1):1-10.
França, T. C., Pascutti, P. G., Ramalho, T. C., & Figueroa-Villar, J. D. (2005). A three-dimensional structure of Plasmodium falciparum serine hydroxymethyltransferase in complex with glycine and 5-formyl-tetrahydrofolate. Homology modeling and molecular dynamics. Biophysical Chemistry, 115(1), 1-10.
França TC, et al. A Three-dimensional Structure of Plasmodium Falciparum Serine Hydroxymethyltransferase in Complex With Glycine and 5-formyl-tetrahydrofolate. Homology Modeling and Molecular Dynamics. Biophys Chem. 2005 May 1;115(1):1-10. PubMed PMID: 15848278.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - A three-dimensional structure of Plasmodium falciparum serine hydroxymethyltransferase in complex with glycine and 5-formyl-tetrahydrofolate. Homology modeling and molecular dynamics. AU - França,Tanos C C, AU - Pascutti,Pedro G, AU - Ramalho,Teodorico C, AU - Figueroa-Villar,Jose D, Y1 - 2004/12/15/ PY - 2004/08/03/received PY - 2004/11/29/revised PY - 2004/12/02/accepted PY - 2005/4/26/pubmed PY - 2005/9/16/medline PY - 2005/4/26/entrez SP - 1 EP - 10 JF - Biophysical chemistry JO - Biophys Chem VL - 115 IS - 1 N2 - Cytosolic Plasmodium falciparum serine hydroxymethyltransferase (pfSHMT) is a potential target for antimalarial chemotherapy. Contrasting with the other enzymes involved in the parasite folate cycle, little information is available about this enzyme, and its crystallographic structure is unknown yet. In this paper, we propose a theoretical low-resolution 3D model for pfSHMT in complex with glycine and 5-formyl tetrahydrofolate (5-FTHF) based on homology modeling by multiple alignment followed by intensive optimization, validation and dynamics simulations in water. Comparison between the active sites of our model and that of crystallographic Human SHMT (hSHMT) revealed key differences that could be useful for the design of new selective inhibitors of pfSHMT. SN - 0301-4622 UR - https://www.unboundmedicine.com/medline/citation/15848278/A_three_dimensional_structure_of_Plasmodium_falciparum_serine_hydroxymethyltransferase_in_complex_with_glycine_and_5_formyl_tetrahydrofolate__Homology_modeling_and_molecular_dynamics_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0301-4622(04)00315-1 DB - PRIME DP - Unbound Medicine ER -