Table 4.
Percentage occupancy of ionic interactions, arene interactions, and surface contacts formed between the ST2 receptor with the top four hit compounds and the control compound iST2-1 calculated by PLIF using extracted frames from the last half trajectories of 100 ns MD simulations
| Compound | Ionic interaction | Arene interaction | Surface contact | |||
|---|---|---|---|---|---|---|
| Residue | Occupancy (%) | Residue | Occupancy (%) | Residue | Occupancy (%) | |
| ZINC08911140 | Lys127 | 96.2 | Met118 | 1 | Met118 | 3.6 |
| Arg198 | 100 | Tyr119 | 3.8 | Tyr119 | 3.4 | |
| Tyr132 | 34.9 | |||||
| ZINC16933127 | Lys22 | 35.4 | Lys22 | 21.4 | Lys22 | 9 |
| Arg35 | 2.8 | Arg35 | 5.8 | Arg35 | 15.6 | |
| Arg38 | 99.2 | Gln39 | 23.4 | Arg38 | 4.6 | |
| Arg96 | 37.4 | Gln39 | 31.4 | |||
| ZINC40658091 | Lys22 | 97.8 | Lys19 | 6.1 | Lys19 | 5.9 |
| Arg35 | 38.7 | Lys22 | 15 | Phe20 | 1 | |
| Gln23 | 3.2 | Lys22 | 7.1 | |||
| Tyr116 | 2 | Trp25 | 2.4 | |||
| Arg38 | 5.9 | |||||
| Tyr116 | 2.8 | |||||
| Tyr119 | 24.5 | |||||
| ZINC59514725 | Lys19 | 3.6 | Arg38 | 28.9 | Arg38 | 56.3 |
| Lys22 | 100 | Gly40 | 3.8 | |||
| Arg35 | 99.2 | |||||
| Arg38 | 99.6 | |||||
| Arg96 | 27.7 | |||||
| iST2-1 (pose 2) | Tyr49 | 5 | Tyr49 | 25.1 | ||
| Ser51 | 1.2 | Tyr50 | 6.2 | |||
| Thr86 | 3 | Tyr85 | 6.5 | |||
| Ile88 | 2.1 | Thr86 | 3.3 | |||
| Ile88 | 2.1 | |||||
| Thr97 | 3.3 | |||||
| Tyr99 | 1.2 | |||||