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. 2022 Oct 21;12(46):30181–30200. doi: 10.1039/d2ra05751d

Contributions of the most important amino acid residues for the binding of T109, T126, T160, T183 and dabrafenib to hBRk.

T109 T126 T160 T183 Dabrafenib (DAB)
Residue ΔGbind Residue ΔGbind Residue ΔGbind Residue ΔGbind Residue ΔGbind
Lys483 −6.86 Lys483 −2.68 Thr529 −3.63 Lys483 −3.09 Gly593 −3.45
Asp594 −3.93 Phe583 −2.27 Lys483 −2.74 Asp594 −2.38 Trp531 −2.63
Ile527 −2.21 Leu514 −2.19 Leu514 −2.43 Val471 −2.08 Phe583 −2.36
Val471 −2.07 Val471 −2.16 Val471 −2.05 Gly593 −2.07 Thr529 −2.23
Phe583 −1.77 Thr529 −1.80 Leu505 −1.85 Ile463 −2.02 Leu514 −1.93
Leu514 −1.51 Ile463 −1.73 Phe583 −1.77 Leu514 −1.97 Val471 −1.89
Leu505 −1.58 Trp531 −1.62 Ile527 −1.92 Ile527 −1.81
Phe583 −1.91 Cys532 −1.70
Leu505 −1.56