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. 2023 Nov 6;8(46):43856–43872. doi: 10.1021/acsomega.3c05785

Table 2. Average Number of H-Bonds between the Y1278–C1097 and E1167–K1150 Interactions over the MDSs of ALK WT and I1171N/S/T Mutations in Apo and ATP-Bound States.

  average H-bonds between interaction
MD-trajectories Y1278–C1097 E1167–K1150
WT-Apo 0.088346 0.239138
I1171N-Apo 0.017149 0.502625
I1171S-Apo 0.100095 0.39898
I1171T-Apo 0.033648 0.438528
WT-ATP 0.0013 0.318734
I1171N-ATP 0.010049 0.532423
I1171S-ATP 0.095545 0.40978
I1171T-ATP 0.034898 0.109695