Marvin Marvin Sketch Publication

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

Posted by

on 2019-09-12

Marvin Marvin Sketch 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.

Visit the publication

Share

Facebook Twitter LinkedIn

Copy to clipboard Copy link

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.

Visit the publication

Marvin

The new Marvin is a universal chemical editor that serves the needs of any chemist involved in research and drug discovery.

Design Hub

A compound design and tracking platform for drug discovery teams and their external collaborators that connects scientific hypotheses, candidate compound selection and computational capabilities.

Compound Registration

Compound Registration compares the uniqueness of new small molecules against those already stored in your database.

Design Hub

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

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

Related content

How to Marvin: UI Overview

How to Marvin: Chemical Naming

How to Marvin: Search Bar

How to Marvin: Name to Structure Conversion