Table 1.

Bromodomain structures

Compound	Protein	PDB code [3]	pIC50 [13]	Ligand PIE (kcal/mol)	Water network PIE (kcal/mol)	Water PIE median
1	BRD9	5I40	4.88	− 70.7	− 211.6	− 41.8
2	BRD9	5I7X	6.63	− 89.6	− 221.1	− 41.6
4	BRD9	5I7Y	6.79	− 95.6	− 216.4	− 40.0
5	BRD9	6BQA	5.85	− 95.7	− 217.4	− 40.0
2	BRD4(1)	5I80	7.03	− 80.7	− 217.6	− 41.0
4	BRD4(1)	5I88	6.33	− 98.0	− 134.6	− 36.1
2	TAF1(2)	5I29	7.22	− 118.5	− 172.8	− 36.2
4	TAF1(2)	6BQD	6.38	− 127.7	− 108.1	− 32.4
5	TAF1(2)	5I1Q	7.33	− 128.5	− 142.7	− 37.6

“Water network PIE” is the total of all the water energies, whereas “Water PIE median” is the median value over the individual water molecules. Median was used as it gives a more appropriate idea of the data distribution