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Table 3 Local MM-PBSA energy calculations

From: Mechanism of PhosphoThreonine/Serine Recognition and Specificity for Modular Domains from All-atom Molecular Dynamics

domain mutated site mutation ΔΔUVDW ΔΔUCoul ΔΔWGB ΔΔEele ΔΔEtot-np ΔΔWnp ΔΔEtot
Rad53-FHA1 1 pTpS 3.12 -8.36 5.71 -2.65 0.46 0.03 0.49
Rad53-FHA1 1 pTpS 0.23 -9.64 10.93 1.29 1.52 -0.12 1.40
Dun1-FHA 1 pTpS 2.30 3.00 -0.71 2.29 4.59 0.06 4.66
Ki67-FHA 1 pTpS 3.22 2.25 -1.67 0.58 3.80 0.14 3.94
Dun1-FHA 2 pTpS 0.49 -1.30 -0.26 -1.57 -1.07 0.00 -1.07
Ki67-FHA 2 pSpT 0.70 3.33 -2.02 1.30 2.01 0.09 2.10
BRCT 1 pSpT 0.06 7.17 -6.75 0.41 0.47 0.08 0.56
WW 1 pSpT -1.85 1.67 0.10 1.78 -0.07 0.05 -0.02
  1. We selected residues within 5 to 7 Å around pThr/pSer residues. The residues selected are in the Additional file 1. Table S3. The notations are the same in Table 2.