Table 2.
A summary of interacting amino acid residues with the best identified small molecule ligands under study upon Glide XP docking and Induced fit docking.
| S.No | Compound Name | Glide XP Docking | Induced Fit docking | ||
|---|---|---|---|---|---|
| Interacting Residues | Distance of the interaction | Interacting Residues | Distance of the interaction | ||
| 1 | ZINC49069570 | Asp 75 | Asp 75 – A (1.83) | Thr 72 | Thr 72–A (1.77) |
| Val 74 | Val 74 – D (2.65) | Thr 72–A (1.79) | |||
| Glu 18 | Glu 18 – A (1.94) | Thr 19 | Thr 19–A (1.78) | ||
| Thr 19 | Thr 19 – A (1.70) | Ser 71 | Ser 71–D (1.77) | ||
| Glu 18 | Glu 18–A (1.90) | ||||
| Glu 18–A (2.20) | |||||
| Glu 18–D (1.99) | |||||
| 2 | ZINC49115270 | Val 74 | Val 74 – A (2.13) | Thr 19 | Thr 19–A (1.85) |
| Thr 19 | Thr 19 – A (1.84) | Gln 96 | Gln 96–D (2.25) | ||
| Asp 75 | Asp 75 – A (1.64) | Glu 18 | Glu 18–A (2.05) | ||
| Asp 75 – A (2.16) | Glu 18–A (2.62) | ||||
| Thr 72 | Thr 72–A (1.65) | ||||
| Thr 72–A (1.92) | |||||
| Ser 71 | Ser 71–D (1.82) | ||||
| Ser 71–D (2.63) | |||||
| 3 | ZINC14436185 | Thr 20 | Thr 20 – A (1.91) | Thr 78 | Thr 78–A (1.88) |
| Thr 72 | Thr 72 – A (2.18) | Leu 79 | Leu 79–A (2.63) | ||
| Glu 18 | Glu 18 – A (1.97) | Glu 18 | Glu 18–D (2.24) | ||
| Glu 18 – A (1.88) | Ser 71 | Ser 71–D (1.84) | |||
| Thr 20 | Thr 20–D (1.95) | ||||
| Thr 72 | Thr 72–A (2.02) | ||||
| Thr 72–A (1.76) | |||||
| 4 | ZINC14642643 | Thr 20 | Thr 20 – A (1.89) | Thr 72 | Thr 72–A (1.92) |
| Thr 72 | Thr 72 – A (2.03) | Asp 75 | Asp 75–A (2.07) | ||
| Thr 78 | Thr 78 – A (1.52) | Glu 18 | Glu 18–A (1.53) | ||
| Glu 18 | Glu 18 – A (2.18) | Glu 18–A (1.90) | |||
| Glu 18 – A (1.99) | Thr 20 | Thr 20–A (2.52) | |||
| Glu 18 – A (1.80) | Thr 20–D (1.69) | ||||
| 5 | NCI-714028 | Thr 78 | Thr 78 – A (1.77) | Glu 18 | Glu18–A (1.93) |
| Thr 78 – A (2.03) | Glu 18–A (1.81) | ||||
| Thr 20 | Thr 20 – A (1.92) | Glu 18–D (2.09) | |||
| Thr 72 | Thr 72 – A (2.09) | Val 74 | Val 74–D (2.04) | ||
| Glu 18 | Glu 18 – A (1.68) | Val 74–D (2.62) | |||
| Asp 75 | Asp 75–A (1.76) | ||||
| Thr 19 | Thr 19–A (1.93) | ||||
| Gln 96 | Gln 96–A (2.09) | ||||
| 6 | EGCG | Glu 18 | Glu 18 – A (1.97) | Val 74 | Val 74–D (2.41) |
| Gln 96 | Gln 96 – A (2.10) | Asp 75 | Asp 75–A (1.60) | ||
| Val 90 | Val 90 – A (2.14) | Thr 19 | Thr 19–D (2.75) | ||
| Val 90 – A (2.49) | Glu 18 | Glu 18–A (1.73) | |||
| Thr 72 | Thr 72–A (2.23), Thr 72–A (1.84) | ||||
*A- Acceptor *D-Donor.