E3Docker
A docking server for potential E3 binder discovery
This website is free and open to all users and there is no login requirement.
E3Docker provides an online computational tool to facilitate the generation of binding poses and affinity scores for compounds with over 1000 kinds of E3 ligases. The three-dimensional structures of E3 ligases are extracted from the Protein Data Bank or AlphaFold Protein Structure Database. The druggable pockets for each E3 ligase are pre-defined by experimentally bound ligand or predicted using DeepPocket. CoDock-Ligand is employed as the docking engine for potential E3 binder estimation. Currently, 1075 E3 ligases are ready to dock with user-uploaded molecules.
Quick start:Search the protein name, gene name or uniprot accession number in the bar and find your E3 ligase, then select a pdb structure or AF structure to dock your molecules!
Docking Engine:CoDock-Ligand is employed as docking engine for potential small molecule E3 binder estimation.In the recent CASP15 and CASP16 challenge, CoDock-Ligand was ranked No. 1 in the ligand prediction category, and No. 3 in pharma targets and ligands binding prediction category, confirming the robust performances of the docking program.