(A) Compound 51 (green stick) in complex with BRD4(1)
(PDB ID: 4NQM, blue ribbon and stick, top loop removed for clarity in first image)
shows H-bonds (dashed lines) between the triazole moiety, the conserved
asparagine (N140), and a pocket water (red sphere). The anionic sulfonamide
forms an additional hydrogen bond to tryptophan (W81). (B) In complex
with BRD9 (PDB ID: 4NQN, yellow ribbon and stick (the ZA loop was removed for clarity in
first image)), compound 51 forms H-bonds to N100 and
water but acts as an H-bond acceptor via a sulfonamide oxygen to Y106.
The electron density map from the X-ray refinement is shown as a dark-blue
mesh around the ligand.