Binding information for 2wot_ligand_3_5.mol2(FDBF02609)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wot_ligand_3_5.mol2 | 2wot | 1 | -6.07 | O(C)c1c(cc(cc1)N)OC | 11 |
Structure and binding mode of 2wot_ligand_3_5.mol2(FDBF02609)
Important binding residues for 2wot_ligand_3_5.mol2(FDBF02609)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wot | ILE211 | -2.03 | -0.54 | -2.57 | 0.55 | -2.01 |
| 2wot | VAL219 | -0.20 | -0.01 | -0.21 | -0.12 | -0.34 |
| 2wot | HIS283 | -0.49 | -1.93 | -2.42 | 1.35 | -1.06 |
| 2wot | HIS285 | -0.40 | 0.41 | 0.01 | -0.49 | -0.49 |
| 2wot | GLY286 | -0.97 | -1.03 | -2 | 0.56 | -1.44 |
| 2wot | SER287 | -0.52 | -0.15 | -0.67 | 0.23 | -0.43 |
| 2wot | LEU340 | -0.60 | 0.09 | -0.51 | -0.13 | -0.64 |
