Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00209
Abstract: Despite the growing number of G protein-coupled receptor (GPCR) structures, only 39 structures have been cocrystallized with allosteric inhibitors. These structures have been studied by protein mapping using the FTMap server, which determines the clustering… read more here.
Keywords: sites protein; ligand binding; conservation allosteric; protein coupled ... See more keywords
Simultaneous Prediction of Interaction Sites on the Protein and Peptide Sides of Complexes through Multilayer Graph Convolutional Networks
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.3c00192
Abstract: Identifying the binding residues of protein-peptide complexes is essential for understanding protein function mechanisms and exploring drug discovery. Recently, many computational methods have been developed to predict the interaction sites of either protein or peptide.… read more here.
Keywords: protein peptide; sites protein; interaction sites; peptide sides ... See more keywords
Conservation of Hot Spots and Ligand Binding Sites in Protein Models by AlphaFold2
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.3c01761
Abstract: The neural network-based program AlphaFold2 (AF2) provides high accuracy structure prediction for a large fraction of globular proteins. An important question is whether these models are accurate enough for reliably docking small ligands. Several recent… read more here.
Keywords: conservation hot; spots ligand; sites protein; binding sites ... See more keywords