We will look for new ligands by finding and analyzing unmodeled peaks in the submitted electron density map.
We will assess existing ligands by removing small molecules from the model and comparing the identified ligands with those in the original file.
[Optional] We can remove small molecules from the model prior to ligand identification. This could be used to verify whether a ligand you already inserted into the model is in accordance with the server's prediction. If you are trying to recognize unidentified ligands, keep this option switched off.
[Optional] In addition to ligands the server can evaluate water molecules. This could be used to verify whether a set of water molecules was inserted instead of a potential ligand. With this option turned on, the analysis will take a bit longer to finish.
The server will try to fetch the necessary PDB and MTZ files from the Protein Data Bank.
The server recognizes .pdb, .cif, and .mtz files. By default, the most common labels will be selected from those present in the uploaded MTZ file.
