Improved scFv Anti-HIV-1 p17 Binding Affinity Guided from the Theoretical Calculation of Pairwise Decomposition Energies and Computational Alanine Scanning
Table 1
–CDOCKER interaction energy (kcal/mol) of mutant (M100G) scFv anti-p17 bound to its variants.
Antibody
–CDOCKER interaction energy
p17.1
p17.2
p17.3
p17.4
p17.5
p17.6
p17.7
p17.8
p17.9
Competitive ELISA: percentage inhibition values (%) Mean ± STDEV
(1) 75.9 (2) 90.1
—
55.2 59.6
—
—
—
44.6 60.1
79.5 87.6
— 88.5
scFv anti-p17 wild type
61.84
70.48
64.10
56.69
60.27
55.65
46.39
64.55
46.75
M100G
60.86
45.02
65.16
60.23
63.05
53.29
52.59
65.16
54.55
M100A
46.89
56.79
46.92
59.62
73.61
56.66
51.36
56.33
58.78
M100C
59.26
64.16
47.63
60.66
47.72
50.67
62.26
70.26
69.37
M100F
43.75
53.51
65.93
52.19
55.25
54.70
76.20
60.93
59.83
M100H
60.23
58.55
58.07
63.74
75.78
72.33
65.68
52.38
71.55
M100K
67.72
60.93
60.99
52.23
59.08
73.71
53.63
63.75
72.68
M100R
69.78
72.14
72.64
85.19
70.63
72.99
66.85
54.33
66.46
M100E
59.24
60.82
54.07
58.95
47.89
56.39
55.02
60.42
64.95
M100P
57.72
51.58
44.61
66.83
49.35
59.87
45.63
58.04
78.10
Note: Highlight in bold letter indicates the lower interaction energy than original scFv. Sequences of p17.1–p17.9 are 121DTGHSSQVSQNY132, 121DTGHSNQVSQNY132, 121DTGHSSQISQNY132, 121DTGHNSQVSQNY132, 121NTGHSSQVSQNY132, 121DTGNSSQVSQNY132, 121DTGHSSQASQNY132, 121DTGHSKQVSQNY132, and 121DTGNNSQVSQNY132, respectively.