Binding information for 2wot_ligand_3_4.mol2(FDBF02612)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wot_ligand_3_4.mol2 | 2wot | 1 | -6.10 | COc1cc(cc(c1)OC)N | 11 |
Structure and binding mode of 2wot_ligand_3_4.mol2(FDBF02612)
Important binding residues for 2wot_ligand_3_4.mol2(FDBF02612)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wot | ILE211 | -1.85 | -0.04 | -1.89 | -0.14 | -2.03 |
| 2wot | VAL219 | -0.24 | 0.04 | -0.2 | -0.21 | -0.42 |
| 2wot | HIS283 | -0.48 | -1.96 | -2.44 | 1.38 | -1.07 |
| 2wot | HIS285 | -0.40 | 0.23 | -0.17 | -0.31 | -0.47 |
| 2wot | GLY286 | -1.04 | -1.08 | -2.12 | 0.61 | -1.51 |
| 2wot | SER287 | -0.87 | -0.18 | -1.05 | 0.38 | -0.67 |
| 2wot | LEU340 | -0.84 | 0.12 | -0.72 | -0.16 | -0.88 |
