Align Binding Sites

This script performs a pairwise superposition of multiple structures using the C-alpha atoms of selected residues. The reference structure for the alignment is the first structure in the input Maestro (.mae) file. The C-alpha atoms for the alignment are from residues within the specified cutoff distance from the ligand in the reference structure. Alternatively, a list of residues may be given for the alignment, which must correspond to residues in the reference structure. C-alpha atoms in the mobile structure greater than the specified distance from any C-alpha in the reference are not considered in the alignment.

Backend implementation

utilities/align_binding_sites
The script align_binding_sites is used to implement this node.

Input ports

1. Type: Table
   Structures in Maestro or Pdb format
   Structures in Maestro or Pdb format

Output ports

1. Type: Table
   Aligned structures in Maestro or Pdb format
   Aligned structures in Maestro or Pdb format
2. Type: Table
   RMSD data for structures
   RMSD data for structures