{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["19"],"submitter":["Hernandez-Alvarez L"],"funding":["NSF","FAPESP","Coordenação de Aperfeiçoamento de Pessoal de Nível Superior"],"pubmed_abstract":["During their life cycle, <i>Leishmania</i> parasites display a fine-tuned regulation of the mRNA translation through the differential expression of isoforms of eukaryotic translation initiation factor 4E (LeishIF4Es). The interaction between allosteric modulators such as 4E-interacting proteins (4E-IPs) and LeishIF4E affects the affinity of this initiation factor for the mRNA cap. Here, several computational approaches were employed to elucidate the molecular bases of the previously-reported allosteric modulation in <i>L. major</i> exerted by 4E-IP1 (Lm4E-IP1) on eukaryotic translation initiation factor 4E 1 (LmIF4E-1). Molecular dynamics (MD) simulations and accurate binding free energy calculations (Δ<i>G<sub>bind</sub></i> ) were combined with network-based modeling of residue-residue c"],"journal":["Computational and structural biotechnology journal"],"pagination":["2027-2044"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8085901"],"repository":["biostudies-literature"],"pubmed_title":["Computational study on the allosteric mechanism of <i>Leishmania major</i> IF4E-1 by 4E-interacting protein-1: Unravelling the determinants of m<sup>7</sup>GTP cap recognition."],"pmcid":["PMC8085901"],"pubmed_authors":["Hernandez-Alvarez L","Oliveira AB","de Souza FP","de Araujo AS","Hernandez-Gonzalez JE","Chahine J","Pascutti PG"],"additional_accession":[]},"is_claimable":false,"name":"Computational study on the allosteric mechanism of <i>Leishmania major</i> IF4E-1 by 4E-interacting protein-1: Unravelling the determinants of m<sup>7</sup>GTP cap recognition.","description":"During their life cycle, <i>Leishmania</i> parasites display a fine-tuned regulation of the mRNA translation through the differential expression of isoforms of eukaryotic translation initiation factor 4E (LeishIF4Es). The interaction between allosteric modulators such as 4E-interacting proteins (4E-IPs) and LeishIF4E affects the affinity of this initiation factor for the mRNA cap. Here, several computational approaches were employed to elucidate the molecular bases of the previously-reported allosteric modulation in <i>L. major</i> exerted by 4E-IP1 (Lm4E-IP1) on eukaryotic translation initiation factor 4E 1 (LmIF4E-1). Molecular dynamics (MD) simulations and accurate binding free energy calculations (Δ<i>G<sub>bind</sub></i> ) were combined with network-based modeling of residue-residue c","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021","modification":"2026-05-10T03:27:40.018Z","creation":"2022-02-10T10:49:35.847Z"},"accession":"S-EPMC8085901","cross_references":{"pubmed":["33995900"],"doi":["10.1016/j.csbj.2021.03.036"]}}