Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers
Posted by
Aymeric Dolbois
on 2019-09-12
We analyze small molecule ligand binding to ATAD2 bromodomain by molecular dynamics and protein crystallography. We observe a previously unexplored conformation of the binding pocket upon rearrangement of the gatekeeper residue Ile1074. Minor differences in the ligands result in binding with different plasticity of the ZA loop.
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