[BioPython] Bio.PDB for RMSD structure alignment

Peter biopython at maubp.freeserve.co.uk
Fri Jan 19 14:01:56 UTC 2007


There is some code in Bio.PDB for superimposing two protein structures 
by minimising the RMSD using singular value decomposition.

This seems to use a StructureAlignment object (created using a two 
aligned sequences) as input to a Superimposer object, which in turn 
calls Bio.SVDSuperimposer.SVDSuperimposer

Does anyone have an example script that puts this all together?

i.e. Starting from two PDB files (or mmCIF files) and a pairwise 
sequence alignment, rotate the second structure to overlay the first 
(minimizing the RMSD calculated using the residue mapping from the 
sequence alignment), and save the rotated structure to a PDB file.

Thanks

Peter



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