Binding information for 3d1y_ligand_5_853.mol2(FDBF02783)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d1y_ligand_5_853.mol2 | 3d1y | 1 | -6.16 | C[C@H](CNC(=O)CC)O | 9 |
Structure and binding mode of 3d1y_ligand_5_853.mol2(FDBF02783)
Important binding residues for 3d1y_ligand_5_853.mol2(FDBF02783)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d1y | GLY27 | -1.10 | -2.13 | -3.23 | 0.54 | -2.68 |
| 3d1y | GLY49 | -0.49 | -1.03 | -1.52 | 0.81 | -0.70 |
| 3d1y | ILE84 | -0.50 | -0.02 | -0.52 | -0.13 | -0.65 |
| 3d1y | GLY127 | -0.55 | 0.23 | -0.32 | -0.84 | -1.16 |
| 3d1y | ALA128 | -0.51 | 0.09 | -0.42 | -0.04 | -0.46 |
| 3d1y | ILE150 | -1.07 | -0.90 | -1.97 | 0.73 | -1.24 |
| 3d1y | ILE184 | -0.23 | 0.15 | -0.08 | -0.26 | -0.34 |
