Table 1.
Compound | NS2B/NS3 protease residue |
FEB (kcal/mol) | Estimated Inhibition Constant, Ki (μM) | |||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Hydrogen bonding |
Hydrophobic interactions |
|||||||||||
S1 | S2 | S3 | S4 | Others | S1 | S2 | S3 | S4 | Others | |||
Panduratin A | G151, G153, D81, G82 | S135(2), Y150, Y161(5) | D75, N152(7) | V154(2) | H51(2), D81, G82(2), S83, M84, F130, G151(3), G153(8), V155(2) | -6.93 | 8.36 | |||||
Diversity 0713 | N152 | G151, G153 | Y150, Y161 | -6.64 | 13.49 | |||||||
1 | S135 | F130, S131 | D129(3), S135(2), Y150(4), Y161(7) | F130(4), S131(2), P132(3), T134(3), G151(2) | -4.80 | 303.19 | ||||||
2 | N152 | G151, G153 | S135(3), Y150, Y161(9) | N152(6) | V154(2) | H51, P132, G151(3), G153(4), V155(2) | -5.51 | 91.38 | ||||
3 | N152 | G151, G153 | 135(3), Y150(1), Y161(8) | N152(6) | V154 | H51, M84, I86, F130(3), S131(2), P132(3), G151(6), G153(7), 155(4) | -6.37 | 21.49 | ||||
4 | N152 | G151, G153 | S135(2), Y150, Y161(8) | N152(5) | H51, F130(2), S131, G151(7), G153(3) | -6.03 | 37.89 | |||||
5 | N152 | G151, G153 | S135(2), Y150(2), Y161(8) | N152(6) | V154(2) | H51, M84, F130(3), S131, T134, G151, G153(5), V155(2) | -7.52 | 3.08 | ||||
6 | S135 | N152 | G151, G153, V155 | S135, Y150, V154(3), Y161(8) | N152(6) | M84, S131, P132, G151(4), G153(5), V155(2) | -5.06 | 195.64 | ||||
7 | N152 | G151, G153, P132 | S135(2), Y150(2), Y161(8) | N152(4) | V154(2) | F130(2), S131(2), P132(2), T134(2), G151(2), G153(7), V155(2) | -6.42 | 19.72 | ||||
8 | N152 | G151, G153 | S135(2), Y150(2), Y161(9) | N152(5) | V154(2) | P130(3), S131(3), P132(2), T134(2), G151(2), G153(7), V155(2) | -6.79 | 10.54 | ||||
9 | N152 | G151, G153 | S135, Y150(3), Y161(7) | N152 (5) | V154 | S83(2), M84(2), P130(3), S131(3), P132(2), T134(2), G151, G153(7), V155 | -7.10 | 6.29 | ||||
10 | S135 | S135 (5), Y150, Y161(7) | N152 | I36(2), V52, F130, S131, P132(4), G151(5), G153(4), V155(2) | -7.53 | 3.02 | ||||||
11 | Y161 | G151 | S135(5), Y150(2), Y161(6) | D75(3), N152 | I36(2), W50(2), H51(16), V52, V72(2), D81(2), G82(2), F130(2), S131(2), P132(4), T134, G151(2), G153, V155 | -8.88 | 0.311 | |||||
12 | Y161 | G151, G153, W50, G82, M84 | Y161 | D75(2), N152(7) | W50(3), H51, V72(4), D81(7), G82, S83, M84, G151(3), G153(3) | -6.90 | 8.70 | |||||
13 | Y161 | G151, G153, W50, G82, M84 | Y161 | D75(2), N152(6) | W50 (5), V72 (4), D81 (8), G82, S83 (2), M84, G151 (3), G153 | -6.51 | 16.86 | |||||
14 | S135, D129 | G153, F130, T134 | S135(3), Y150(4), Y161(7) | N152(6) | S83(2), M84, F130(3), S131(2), T134(2), G151(4), G153(5) | -6.94 | 8.16 |
Sub-pocket residues: S1 (D129, S135, Y150, Y161), S2 (D75, D82, G83, N84, N152), S3 (F85, Q86, L87), S4 (V154), Catalytic triad (H51, D75, S135). *Number in bracket ( ) represent the number of hydrophobic interactions formed.