Target | Cpd | Binding affinity (kcal/mol) | Hydrogen bonds | Other interactions |
---|---|---|---|---|
PLpro | 1 | āā10.8 | His342, Lys711, Arg712 | Lys711, Asp339, Arg558, Ile310, Ile580, Ala579, Leu742 |
2 | āā10.7 | None | His342, Leu557, Ala579, Leu742 | |
3 | āā10.7 | Lys711, Arg712 | Ile310, Ala338, His342, Leu557, Ala579, Ile580, Val635, Lys694, Arg712 | |
4 | āā10.6 | Thr583, Arg586, Tyr634 | Asp339, Arg558, Ala579, Ile580, Met630, Leu742 | |
5 | āā10.4 | Val659 | Leu557, Arg558, Met560, Ala579, Ile580, Leu742 | |
6 | āā10.3 | Asp226 | None | |
7 | āā10.2 | Lys711, Arg712 | None | |
8 | āā10.2 | Asp339, Arg586, Tyr634 | Val304, Ala338, Asp339, Arg558, Ala579, Lys711, Leu742 | |
9 | āā10.2 | Gly337, Asp339, Arg345, Arg558, Arg712 | Ile310 | |
10 | āā10.1 | Asp339, Arg345, Tyr634 | Leu557, Ile580, Met630, Val635, Lys711, Leu741 | |
3CLpro | 1 | āā8.6 | Cys44, Val186, Arg188, Glu166 | Thr25, His41, Asn142, Cys145, Met165 |
11 | āā8.6 | Cys145, Glu166 | Thr25, His41 | |
12 | āā8.5 | Thr24, Ser46, Thr190, Gln192 | Thr25, His41 | |
13 | āā8.5 | Thr26, His41 | Met49, Pro168 | |
4 | āā8.5 | Arg188, Gln189 | None | |
8 | āā8.4 | Thr26, Gln189, Thr190 | Leu27, Met49, Glu166, Met165, Pro168 | |
14 | āā8.4 | Phe140, Gly143, Arg188, Gln189 | His41 | |
15 | āā8.1 | Asn119, Val186 | None | |
16 | āā7.9 | Gly143, Cys145, Glu166, Gln189 | His41, Gln189 | |
17 | āā7.9 | His41, Asn119 | His41, Gly143, His163 | |
3 | āā7.9 | His41 | Leu27, His41 |