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Setup your protein with SeeSAR. Your definition of a Binding Site
will be stored in a SeeSAR project, that serves as input for Hyde
with SeeSAR or FlexX docking.
SeeSAR has to be licensed separately, see
http://www.biosolveit.de/SeeSAR/ for more details.
Options
Input Ports
- Library: Input table with molecules in sdf, smiles or mol2 format.
- Reference Ligand: Input table with molecules in sdf or mol2 format with 3D coordinates. The first molecule of the selected column will be used to define the Binding Site.
- PDB: Input table with a protein column in pdb format.
Output Ports
- SeeSAR Project: The SeeSAR project with the Binding Site
defined based on the given PDB and reference ligand.
After having run this node, a tooltip on this port will indicate, whether a docking is defined or not. If a docking is present, it will show "(with defined docking)", which is necessary to use it as input for the FlexX docking node.
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