title: Data on docking and dynamics simulation of Entamoeba histolytica EhADH (an ALIX protein) and lysobisphosphatidic acid.
abstract: Entamoeba histolytica is the protozoan agent responsible for human amoebiasis. Trophozoites are highly phagocytic cells and the lysobisphosphatidic acid (LBPA) is involved in endocytosis. LBPA interacts with EhADH protein (an ALIX family member) also participating in phagocytosis, as it is referred in the research article Identification of the phospholipid lysobisphosphatidic acid in the protozoan Entamoeba histolytica: an active molecule in endocytosis (Castellanos-Castro et al., 2016) [1]. To unveil the interaction site between EhADH and LBPA, here we performed molecular modeling, dynamics simulation and docking. Molecular modeling and docking predictions revealed that EhADH interacts with LBPA through the Bro1 domain, located at the N-terminus of the protein and through the adherence domain at the C-terminus. In silico mutation abolished these interactions, supporting the data obtained in molecular dynamic and docking in silico assays.
authors.affiliation: Departamento de Infectómica y Patogénesis Molecular, Centro de Investigación y de Estudios Avanzados del IPN Av. IPN 2508, San Pedro Zacatenco, México, D.F., 07360, México; Colegio de Ciencia y Tecnología, Universidad Autónoma de la Ciudad de México, Dr. García Diego 168, CP 06720, México D.F., Mexico.
authors.forename: Silvia
authors.initials: S
authors.lastname: Castellanos-Castro
authors.affiliation: Departamento de Infectómica y Patogénesis Molecular, Centro de Investigación y de Estudios Avanzados del IPN Av. IPN 2508, San Pedro Zacatenco, México, D.F., 07360, México.
authors.forename: Sarita
authors.initials: S
authors.lastname: Montaño
authors.affiliation: Departamento de Infectómica y Patogénesis Molecular, Centro de Investigación y de Estudios Avanzados del IPN Av. IPN 2508, San Pedro Zacatenco, México, D.F., 07360, México.
authors.forename: Esther
authors.initials: E
authors.lastname: Orozco
keywords: Dynamics simulation; E. histolytica; LBPA; Molecular docking