Castellanos-Castro Silvia, Montaño Sarita, Orozco Esther
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.
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.
Data Brief. 2016 Mar 3;7:457-9. doi: 10.1016/j.dib.2016.02.067. eCollection 2016 Jun.
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.
溶组织内阿米巴是导致人类阿米巴病的原生动物病原体。滋养体是高度吞噬性细胞，溶血双磷脂酸（LBPA）参与内吞作用。如研究文章《原生动物溶组织内阿米巴中磷脂溶血双磷脂酸的鉴定：内吞作用中的活性分子》（Castellanos-Castro等人，2016年）[1]所述，LBPA与同样参与吞噬作用的EhADH蛋白（一种ALIX家族成员）相互作用。为了揭示EhADH与LBPA之间的相互作用位点，我们在此进行了分子建模、动力学模拟和对接。分子建模和对接预测表明，EhADH通过位于蛋白质N端的Bro1结构域以及C端的粘附结构域与LBPA相互作用。计算机模拟突变消除了这些相互作用，支持了在分子动力学和计算机模拟对接实验中获得的数据。
