Table 2.
The docking scores of top 25 ligands and their interactions with SH2 domain of STAT3.
| S. no | Compound ID | Docking score | Interacting residues | Bond type | Distance |
|---|---|---|---|---|---|
| 1 | Ref | − 7.2334 | GLU 638 | H-donor | 3.07 |
| SER 613 | H-acceptor | 3.18 | |||
| GLN 635 | H-acceptor | 3.53 | |||
| 2 | 5459840 | − 11.2812 | ARG 518 | H-acceptor | 2.85 |
| SER 521 | H-acceptor | 3.17 | |||
| ARG 518 | H-acceptor | 3.04 | |||
| ARG 593 | H-acceptor | 2.84 | |||
| ARG 518 | Ionic | 2.85 | |||
| ARG 518 | ionic | 3.98 | |||
| 3 | SANC00347 | − 10.2663 | VAL 637 | H-donor | 2.89 |
| LYS 591 | H-acceptor | 3.15 | |||
| SER 613 | pi-H | 4.22 | |||
| 4 | ZINC47009207 | − 9.2654 | GLU 523 | H-donor | 2.92 |
| ARG 518 | H-acceptor | 3.15 | |||
| SER 521 | H-acceptor | 3.17 | |||
| ARG 593 | H-acceptor | 3.29 | |||
| 5 | sa32 | − 9.1425 | GLU 523 | H-donor | 3.71 |
| ARG 593 | H-donor | 4.38 | |||
| ARG 593 | H-acceptor | 3.01 | |||
| MET 586 | Pi-H | 3.1 | |||
| 6 | SANC00352 | − 10.1882 | LYS 591 | H-acceptor | 3.48 |
| SER 636 | H-acceptor | 3.23 | |||
| GLU 638 | pi-H | 4.29 | |||
| 7 | SANC00512 | − 9.9356 | GLU 594 | H-donor | 2.80 |
| GLN 635 | H-acceptor | 3.21 | |||
| LYS 626 | H-acceptor | 3.21 | |||
| 8 | 442659 | − 9.4941 | GLU 523 | H-donor | 3.58 |
| ARG 593 | H-acceptor | 2.97 | |||
| TYR 674 | Ionic | 2.92 | |||
| 9 | 10885340 | − 9.7567 | GLU 612 | H-donor | 3.12 |
| LYS 591 | H-acceptor | 2.86 | |||
| SER 613 | H-acceptor | 2.99 | |||
| 10 | ZINC44978511 | − 9.1258 | MET 586 | H-donor | 4.17 |
| GLU 530 | H-donor | 3.07 | |||
| ARG 593 | H-acceptor | 3.30 | |||
| 11 | ZINC23543539 | − 9.0425 | GLU 523 | H-donor | 2.83 |
| GLU 530 | H-donor | 3.28 | |||
| ARG 593 | H-acceptor | 2.93 | |||
| 12 | SANC00856 | − 9.4064 | GLU 594 | H-donor | 2.79 |
| LYS 591 | H-acceptor | 3.05 | |||
| SER 613 | H-acceptor | 3.03 | |||
| 13 | SANC01083 | − 8.2785 | ILE 634 | H-donor | 3.01 |
| GLU 594 | H-donor | 2.91 | |||
| SER 636 | H-acceptor | 3.12 | |||
| 14 | 6-KA6-TP | − 8.1504 | MET 586 | H-donor | 3.81 |
| GLU 523 | H-donor | 2.84 | |||
| GLU 523 | pi-H | 3.73 | |||
| 15 | ZINC48237730 | − 8.3923 | MET 586 | H-donor | 3.78 |
| MET 586 | H-donor | 3.75 | |||
| GLU 523 | pi-H | 4.36 | |||
| 16 | 16736655 | − 8.1621 | GLU 523 | H-donor | 3.36 |
| ARG 593 | H-acceptor ionic | 3.17 | |||
| GLU 523 | H-acceptor ionic | 3.81 | |||
| 17 | 9957384 | − 7.9068 | ARG 595 | H-acceptor | 2.90 |
| LYS 591 | Ionic | 2.86 | |||
| SER 636 | pi-H | 4.32 | |||
| 18 | ZINC20540819 | − 7.8776 | MET 586 | H-donor | 3.99 |
| GLU 523 | pi-H | 3.76 | |||
| MET 586 | pi-H | 4.60 | |||
| 19 | 7-KA7-TP | − 7.8152 | MET 586 | H-donor | 3.79 |
| GLU 523 | H-donor | 2.83 | |||
| GLU 523 | pi-H | 3.72 | |||
| 20 | 8.3-Formylcoumarin | − 7.7606 | GLU 594 | H-donor | 2.77 |
| GLU 594 | H-donor | 2.89 | |||
| GLU 638 | H-acceptor | 3.21 | |||
| 21 | BB-III-18 | − 7.7005 | GLU 523 | H-donor | 2.98 |
| ARG 593 | H-acceptor | 3.10 | |||
| TYR 674 | pi-H | 3.92 | |||
| 22 | Sa5 | − 8.6211 | GLU 594 | H-donor | 2.89 |
| ILE 634 | Pi-H | 4.78 | |||
| SER 636 | Pi-H | 4.38 | |||
| 23 | Sa10 | − 7.7093 | MET 586 | H-donor | 3.51 |
| GLU 523 | H-donor | 3.64 | |||
| TYR 674 | Pi-H | 3.51 | |||
| 24 | Sa12 | − 9.7339 | MET 586 | H-donor | 3.97 |
| TYR 674 | H-pi | 4.26 | |||
| GLU 523 | Pi-H | 3.70 | |||
| 25 | Sa15 | − 8.06696 | TYR 674 | H-pi | 4.23 |
| MET 586 | Pi-H | 4.15 | |||
| PRO 675 | Pi-H | 3.94 |