Computational Modeling of T Cell Hypersensitivity during Coronavirus Infections Leading to Autoimmunity and Lethality

Table 2

Twenty best docking scores (lowest binding energy) in docking experiments between CD147 receptor without crystallographic water molecules and SARS-CoV ligand.

Mode	Free binding energy (kcal/mol)	Distance from RMSD lower bound	Distance from RMSD upper bound	Binding residues
1	-4.5	0	0	B: S66, E92, N98, Q100, K127, E129, and Q164; D: D136 and S162
2	-4.4	21.582	30.732	B: T29, E31, N44, S46, Q70, and K71; D: D32, D144, D147, K191, D194, and Q195
3	-4.2	28.837	39.508	A: E92, N98, Q100, and S163; B: S35, D77, S78, D79, D80, and Y85; C: E49 and K71
4	-4.2	21.730	31.202	B: S42, N44, D45, P68, Q70, and K71; C: S35 and K36; D: R106, D144, D147, K191, and S193
5	-4.2	40.197	49.778	A: T29, V30, E31, and D32; C: S78, D79, Q81, H102, S112, R184, K191, S193, and Q195
6	-4.1	22.277	31.319	B: D45, Q70, and K71; C: S35 and D77; D: Q81, P104, D147, N186, T188, S193, D194, and Q195
7	-4.0	29.159	39.803	A: E92, N98, S163; B: S35, D77, S78, D79, D80, Q81, and Y85; C: N44, E49, and K71
8	-4.0	23.027	33.134	B: D45, Q70, and K71; C; K35 and D77; D: R184, N186, K191, S193, D194, and Q195
9	-4.0	21.828	31.443	B: S42, N44, D45, Q70, and K71; D: D32, D79, D144, D147, K191, S193, and D194
10	-4.0	2.064	3.303	B: R54, E84, E92, N98, K108, K127, and Q164; D: D136 and S162
11	-3.9	29.391	39.958	A: E84, E92, N98, and S163; B: S35, D77, S78, D80, Q81, and Y85
12	-3.9	23.314	33.347	B: S42, N44, D45, Q70, and K71; C: K35; D: Q81, D147, R184, K191, S193, and Q195
13	-3.9	21.692	31.419	A: K191; B: S42, N44, D45, Q70, and K71; C: S35 and K36; D: Y140, R184, N186, S193, D194, and Q195
14	-3.9	24.050	34.682	B: N44 and D45; D: K35, D77, S78, D79, D144, R184, S193, D194, and Q195
15	-3.8	22.630	31.680	B: Q70; D: Y140, R184, N186, S193, and Q195
16	-3.8	11.801	25.903	A: D136 and Q164; B: T25, V30, D32, Q100, H102, and K191; D: E84, Q100, H102, D136, and W137
17	-3.8	21.690	31.701	B: N44, Q70, and K71; C: S78; D: Q81, D144, D147, R184, K191, S193, D194, and Q195
18	-3.8	46.516	58.259	C: S112, D144, D147, Q182, R184, N186, T188, S193, and D194
19	-3.8	30.143	44.282	B: N44 and D45; D: K35, D77, S78, D79, D80, W82, Y85, P104, and K108
20	-3.8	23.029	32.587	B: N44, D45, and Q70; D: R106, D144, D147, R184, N186, and S193