Comparison of crystal and docked binding poses of a 3-amino-2-methylpyridine ligand of BAZ2B


Superimposition of the crystal pose (PDB code 5L96) of compound 1 (of the reference publication below) and its docked pose. Six bromodomain family-conserved water molecules are visible (with added hydrogens).
The docked pose of compound 1 overlaps with the crystal structure even though the docking was carried out with the enantiomer not observed in the crystal.

To center the view on the ligands, and color the crystal ligand in green and the docked ligand in pink, copy the following script into the corresponding box and hit "Apply":
center {hetero} ;
select chain=A ; trace ;
select chain=A ; wireframe off ;
select group within(6, hetero) ; wireframe on ;
select altloc=A and hetero ; wireframe 0.2 ;
select altloc=A and carbon and hetero ; color green ;
select altloc=B and hetero ; wireframe 0.2 ;
select altloc=B and carbon and hetero ; color pink ;

See Figures 2 and 4 of publication for further discussion.