Marvin Publication

Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers

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on 2019-09-12

Marvin Publication

Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers

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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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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Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers

Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers

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