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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.