Binding information for 2wot_ligand_2_22.mol2(FDBF02966)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wot_ligand_2_22.mol2 | 2wot | 0.449612 | -7.81 | Oc1cc(c(nc1c1ccccn1)C)C | 15 |
Structure and binding mode of 2wot_ligand_2_22.mol2(FDBF02966)
Important binding residues for 2wot_ligand_2_22.mol2(FDBF02966)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wot | VAL219 | -1.09 | 0.17 | -0.92 | -0.37 | -1.29 |
| 2wot | ALA230 | -0.57 | 0.34 | -0.23 | -0.16 | -0.39 |
| 2wot | VAL231 | -0.75 | -0.08 | -0.83 | 0.29 | -0.54 |
| 2wot | LYS232 | -2.55 | -12.31 | -14.86 | 11.33 | -3.53 |
| 2wot | LEU260 | -1.32 | -0.81 | -2.13 | 1.21 | -0.92 |
| 2wot | LEU278 | -1.18 | -0.15 | -1.33 | 0.19 | -1.15 |
| 2wot | VAL279 | -0.68 | 0.22 | -0.46 | -0.22 | -0.68 |
| 2wot | SER280 | -1.06 | -0.10 | -1.16 | 0.65 | -0.51 |
| 2wot | LEU340 | -0.73 | 0.07 | -0.66 | -0.07 | -0.73 |
| 2wot | ALA350 | -1.06 | -0.90 | -1.96 | 0.71 | -1.25 |
