The Construction of Chimeric T-Cell Receptor with Spacer Base of Modeling Study of VHH and MUC1 Interaction

Table 2

Binding energy of important residues involved in interaction between MUC1 with the different types of VHHs. (Units: Kcal/mol).

Involved residues in binding	VHH/MUC1			VHH-SP1/MUC1			VHH-SP2/MUC1
	Total	VDW^a	ELE^b	Total	VDW	ELE	Total	VDW	ELE
VHH/VHH-sp1/sp2
Glu5	0.0	0.0	0.0	−0.3	−0.1	−0.2	−6.4	−2.0	−4.4
Val6	0.0	0.0	0.0	−0.1	0.0	−0.1	−1.2	−1.2	0.0
Glu7	0.0	0.0	0.0	−6.2	−0.3	−5.9	−1.0	−0.3	−0.7
Gln9	0.0	0.0	0.0	−1.0	−0.8	−0.2	−0.2	0.0	−0.2
Gly48	−0.9	−0.9	0.0	0.0	0.0	0.0	0.0	0.0	0.0
Arg49	−4.2	−2.9	−1.3	0.0	0.0	0.0	0.0	0.0	0.0
Arg103	0.0	0.0	0.0	0.0	0.0	0.0	−2.2	−0.7	−1.5
Leu109	−2.0	−2.1	0.1	0.0	0.0	0.0	0.0	0.0	0.0
Gly110	−1.9	0.7	−2.6	0.0	0.0	0.0	0.0	0.0	0.0
Cys112	−1.6	−0.6	−1.0	0.0	0.0	0.0	0.0	0.0	0.0
Asp113	−1.5	−0.2	−1.3	−0.1	0.0	−0.1	0.0	0.0	0.0
Tyr114	−1.0	−0.7	−0.3	−0.5	−0.5	0.0	−2.7	−1.2	−1.5
Asn115	−2.2	−2.0	−0.2	−0.1	−0.4	0.3	−3.9	−1.6	−2.3
Tyr116	−0.7	−0.8	0.1	−2.7	−2.3	−0.4	−3.9	−2.8	−1.1
Trp117	−0.7	−0.7	0.0	−2.8	−1.9	−0.9	−0.6	−0.5	−0.1
Gln119	0.0	0.0	0.0	−1.1	−0.7	−0.4	0.0	0.0	0.0
MUC1
Pro4	−1.4	−2.0	0.6	−0.3	0.0	−0.3	0.0	0.0	0.0
Asp5	−4.8	−2.6	−2.2	0.0	0.0	0.0	−7.7	−2.9	−4.8
Thr6	−1.0	−0.4	−0.6	−0.8	−0.7	−0.1	−0.3	−0.3	0.0
Arg7	−9.1	−4.2	−4.9	−9.3	−0.5	−8.8	−10.0	−0.7	−9.3
Pro8	−0.3	−0.4	0.1	−2.5	−2.5	0.0	0.0	0.0	0.0
Ala9	−0.5	−0.4	−0.1	−2.4	−2.4	0.0	−2.2	−2.1	−0.1
Pro10	−1.8	−1.8	0.0	−3.1	−2.5	−0.6	−3.2	−2.4	−0.8

^aVan der Waals energy, ^belectrostatic energy.