Matt,
Modeling two molecules that occupy overlapping binding sites in a structure
simply involves designating them as alternate conformers, with the same chain
and residue number, and an occupancy that sums to 1.0. For example, if you have
an AMP and an ADP that occupy the same binding site, yo
ligand electron density
Hello all,
I am working on a ligand binds near the active site of the protein, such that
part of the ligand would clash with part of the natural substrate. I recently
co-crystallized the enzyme with both molecules and solved the crystal structure
to high resolution
It’s definitely possible to have a superposition of states:
https://www.ncbi.nlm.nih.gov/m/pubmed/28291761/
You need to use alternate conformers to generate the different states of the
crystal.
Thanks,
Nick
On 13 Dec 2017, at 20:12, Matthew Bratkowski
mailto:mab...@cornell.edu>> wrote:
Hello
Hello all,
I am working on a ligand binds near the active site of the protein, such
that part of the ligand would clash with part of the natural substrate. I
recently co-crystallized the enzyme with both molecules and solved the
crystal structure to high resolution (around 1.4 angstrom). Surpris
