Currently the CovalentDock package support covalent docking adopting the following two mechanisms. Use the buttons to automatically setup parameters for the sample covalent docking experiment.
Receptor: ERK-2 (PDB: 3C9W)
Binding site: CYS-164
Ligand: Hypothemycin (ZINC: 34034438)
Fill in sample input
Receptor: β-lactamase (PDB: 1GHP)
Binding site: SER-70
Ligand: Penicillin (ZINC: 3871701)
Please use one of the following methods to setup the receptor.
Retrieve from PDB:
Upload a PDB file:
Please use one of the following methods to specify the covalent binding site. If you need a visualization tool to help choosing the binding site, feel free to try this basic receptor explorer.
Please specify the covalent binding site by selecting the residue type, entering its sequence number and the chain identifier. The chain identifier is optional and defaulted to the first chain appears in the PDB.
Please use one of the following methods to setup the ligand.
Retrieve from ZINC:
Upload a MOL2 file: