Binding information for 3d1y_ligand_6_1310.mol2(FDBF02786)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d1y_ligand_6_1310.mol2 | 3d1y | 1 | -6.50 | C[C@H]([C@H](C)NC(=O)CC)O | 10 |
Structure and binding mode of 3d1y_ligand_6_1310.mol2(FDBF02786)
Important binding residues for 3d1y_ligand_6_1310.mol2(FDBF02786)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d1y | THR26 | -0.12 | -0.03 | -0.15 | -0.16 | -0.32 |
| 3d1y | GLY27 | -1.29 | -2.01 | -3.3 | 0.49 | -2.81 |
| 3d1y | GLY49 | -0.52 | -1.02 | -1.54 | 0.81 | -0.73 |
| 3d1y | ILE84 | -0.51 | -0.02 | -0.53 | -0.14 | -0.67 |
| 3d1y | GLY127 | -0.59 | 0.19 | -0.4 | -0.93 | -1.33 |
| 3d1y | ALA128 | -0.57 | 0.11 | -0.46 | -0.07 | -0.53 |
| 3d1y | ILE150 | -1.09 | -0.89 | -1.98 | 0.73 | -1.25 |
| 3d1y | ILE184 | -0.58 | 0.15 | -0.43 | -0.31 | -0.74 |
