[Biopython] aligning a bound ligand from one PDB complex to a reference structure?
R. K. Belew
rbelew at ucsd.edu
Sat Jun 4 19:13:40 UTC 2016
Sorry, this is a [repost from
BioStars](https://www.biostars.org/p/195014/); no response there(:
PDB:4DMN is a HIV-1 integrase structure with a bound ligand (PDB:0L9).
i want to bring this ligand into alignment with another, reference
structure PDB:3AO1.
i can do alignments of the two structures, and i can identify the
ligand's heteroatoms by checking the residue.get_full_id() tags. but
there are obviously no CA atoms to associated with the ligand to use as
references for `Superimposer` to use for alignment. So i figure i need
to do it in two steps: first align the two structures, then use the
transform found by `Superimposer` on the ligand.
but i don't know how to do the second bit?
PS: poking at PyMOL, i seem to be able to do what i want using its
`matrix_copy` command:
extract 4dmn_0L9, 4dmn and organic
align 4dmn////CA, 3ao1////CA
matrix_copy 4dmn, 4dmn_0L9
but i want to do it in bioPython!
thanks for any hints, Rik
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