Characterization of the ligand binding of PGRP-L in half-smooth tongue sole (Cynoglossus semilaevis) by molecular dynamics and free energy calculation

Background: Peptidoglycan (PGN) recognition proteins (PGRPs) are important pattern recognition receptors of the host innate immune system that are involved in the immune defense against bacterial pathogens. PGRPs have been characterized in several fish species. The PGN-binding ability is important for the function of PGRPs. However, the PGRP-PGN interaction mechanism in fish remains unclear. In the present study, the 3-D model of a long PGRP of half-smooth tongue sole (Cynoglossus semilaevis) (csPGRP-L), a marine teleost with great economic value, was constructed through the comparative modeling method, and the key amino acids involved in the interaction with Lys-type PGNs and Dap-type PGNs were analyzed by molecular dynamics and molecular docking methods. Results: csPGRP-L possessed a typical PGRP structure, consisting of five ß-sheets and four α-helices. Molecular docking showed that the van der Waals forces had a slightly larger contribution than Coulombic interaction in the csPGRP-L-PGN complex. Moreover, the binding energies of csPGRP-L-PGNs computed by MM-PBSA method revealed that csPGRP-L might selectively bind both types of MTP-PGNs and MPP-PGNs. In addition, the binding energy of each residue of csPGRP-L was also calculated, revealing that the residues involved in the interaction with Lys-type PGNs were different from that with Dap-type PGNs. Conclusions: The 3-D structure of csPGRP-L possessed typical PGRP structure and might selectively bind both types of MTP- and MPP-PGNs, which provided useful insights to understanding the functions of fish PGRPs.

External morphology, postcranial and appendicular osteology of three southwestern Atlantic flatfishes ( Paralichthys, Paralichthyidae), and comparisons with other congeneric species

Comparisons of the external morphology and analysis of osteological features of the postcranial and appendicular skeletons of three southwestern Atlantic flatfish species of the genus Paralichthys (P. isosceles, P. orbignyanus and P. patagonicus) were carried out. Bones are described, and detailed morphological, morphometric and meristic characteristics of these flounders are given in order to provide information about the external and internal morphology of three species of Paralichthys occurring in the south-west Atlantic waters that add new information and will help regarding within the framework of a phylogenetic study of the group. Interspecific differences were found in the number of vertebrae and intermuscular bones, as well as in the morphology and morphometry of vertebrae, caudal skeletons, pectoral and pelvic girdle bones. Relationships between bones are discussed and bone characteristics compared with those found in other species of Paralichthys and in other pleuronectiform species. The position of Paralichthys isosceles within Paralichthys is discussed, along with other congeners such as P. triocellatus and P. oblongus.(AU)

Se llevaron a cabo comparaciones de la morfología externa y el análisis de las características osteológicas de los esqueletos postcraneal y apendicular de tres especies de peces planos del Atlántico sudoccidental del género Paralichthys (P. isosceles, P. orbignyanus y P. patagonicus). Se describen los huesos, y se proporcionan características morfológicas, morfométricas y merísticas detalladas de estos lenguados con el fin de aportar información sobre la morfología externa e interna de tres especies de Paralichthys presentes en el Atlántico sudoccidental. Esta nueva información contribuirá al marco de un estudio filogenético del grupo. Se encontraron diferencias interespecíficas en el número de vértebras y huesos intermusculares, así como en la morfología y morfometría de las vértebras, los esqueletos caudales, los huesos de las cinturas pectoral y pélvica. Se discuten las relaciones entre los huesos y las características óseas en comparación con las encontradas en otras especies de Paralichthys y de otros Pleuronectiformes. Se discute la posición de Paralichthys isosceles dentro del género Paralichthys, junto con otros congéneres como P. oblongus y P. triocellatus.(AU)