摘要
Since its establishment in 2013,BioLiP has become one of the widely used resources for protein-ligand interactions.Nevertheless,several known issues occurred with it over the past decade.For example,the protein-ligand interactions are represented in the form of single chain-based tertiary structures,which may be inappropriate as many interactions involve multiple protein chains(known as quaternary structures).We sought to address these issues,resulting in Q-BioLiP,a comprehensive resource for quaternary structure-based protein-ligand interactions.The major features of Q-BioLiP include:(1)representing protein structures in the form of quaternary structures rather than single chain-based tertiary structures;(2)pairing DNA/RNA chains properly rather than separation;(3)providing both experimental and predicted binding affinities;(4)retaining both biologically relevant and irrelevant interactions to alleviate the wrong justification of ligands’biological relevance;and(5)developing a new quaternary structure-based algorithm for the modelling of protein-ligand complex structure.With these new features,Q-BioLiP is expected to be a valuable resource for studying biomolecule interactions,including protein-small molecule interaction,protein-metal ion interaction,protein-peptide interaction,protein-protein interaction,protein-DNA/RNA interaction,and RNA-small molecule interaction.Q-BioLiP is freely available at https://yanglab.qd.sdu.edu.cn/Q-BioLiP/.
基金
supported in part by the National Natural Science Foundation of China(Grant Nos.T2225007 and T2222012)
the Foundation for Innovative Research Groups of State Key Laboratory of Microbial Technology,China(Grant No.WZCX2021-03).
