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

Table 3 Local MM-PBSA energy calculations

domain	mutated site	mutation	ΔΔU_VDW	ΔΔU_Coul	ΔΔW_GB	ΔΔE_ele	ΔΔE_tot-np	ΔΔW_np	ΔΔE_tot
Rad53-FHA1	1	pT→pS	3.12	-8.36	5.71	-2.65	0.46	0.03	0.49
Rad53-FHA1	1	pT→pS	0.23	-9.64	10.93	1.29	1.52	-0.12	1.40
Dun1-FHA	1	pT→pS	2.30	3.00	-0.71	2.29	4.59	0.06	4.66
Ki67-FHA	1	pT→pS	3.22	2.25	-1.67	0.58	3.80	0.14	3.94
Dun1-FHA	2	pT→pS	0.49	-1.30	-0.26	-1.57	-1.07	0.00	-1.07
Ki67-FHA	2	pS→pT	0.70	3.33	-2.02	1.30	2.01	0.09	2.10
BRCT	1	pS→pT	0.06	7.17	-6.75	0.41	0.47	0.08	0.56
WW	1	pS→pT	-1.85	1.67	0.10	1.78	-0.07	0.05	-0.02

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.

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