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. 2022 Jun 6;12(26):16663–16676. doi: 10.1039/d2ra02637f

Interactions between key residues of BRD7/BRD9 and three inhibitors (all values are in kcal mol−1).

BRDs Key residues Inhibitors
4L2 5U6 6KT
Sidechain Backbone Total Sidechain Backbone Total Sidechain Backbone Total
BRD7 A154 −0.25 −0.17 −0.42 −0.33 −0.29 −0.62 −0.02 −0.02 −0.04
F155 −1.40 −0.23 −1.63 −2.07 −0.01 −2.08 −0.62 −0.12 −0.74
F156 −0.46 −0.15 −0.61 −0.64 −0.16 −0.81 −0.48 −0.10 −0.58
F158 −0.51 0.03 −0.48 −0.44 0.15 −0.29 −0.03 0.03 −0.01
V160 −1.89 −0.24 −2.13 −1.88 −0.42 −2.30 −0.78 −0.04 −0.82
I164 −1.18 −0.10 −1.28 −2.18 −0.23 −2.41 −0.61 −0.14 −0.75
Y168 −0.31 −0.01 −0.33 −0.29 −0.02 −0.31 −0.34 −0.01 −0.35
N211 −1.86 0.02 −1.84 −1.86 0.02 −1.84 −1.34 0.01 −1.33
Y217 −2.41 −0.14 −2.55 −2.63 −0.15 −2.78 −1.33 −0.09 −1.42
BRD9 G43 −0.11 −0.07 −0.18 −0.15 −0.37 −0.52 −0.01 −0.05 −0.06
F44 −1.51 −0.30 −1.81 −2.09 −0.21 −2.31 −1.17 −0.19 −1.37
F45 −0.40 −0.13 −0.53 −0.58 −0.16 −0.74 −0.64 −0.11 −0.74
F47 −0.57 0.06 −0.51 −0.57 0.24 −0.34 −0.04 0.04 0.00
V49 −1.93 −0.25 −2.19 −2.02 −0.46 −2.48 −1.04 −0.05 −1.09
I53 −1.24 −0.09 −1.33 −2.24 −0.20 −2.44 −0.67 −0.14 −0.81
A54 −0.47 −0.08 −0.54 −0.60 −0.20 −0.81 −0.43 −0.06 −0.49
Y57 −0.28 −0.01 −0.30 −0.29 −0.01 −0.31 −0.94 −0.01 −0.96
A96 −0.33 −0.31 −0.64 −0.35 −0.22 −0.57 −0.45 −0.35 −0.80
Y99 −0.48 −0.02 −0.50 −0.51 −0.02 −0.52 −0.49 −0.05 −0.54
N100 −1.80 0.01 −1.79 −1.82 0.01 −1.81 −1.32 −0.00 −1.32
Y106 −2.37 −0.14 −2.51 −2.62 −0.13 −2.76 −1.46 −0.11 −1.57