Binding information for 4dh6_ligand_4_176.mol2(FDBF02783)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dh6_ligand_4_176.mol2 | 4dh6 | 1 | -6.13 | C[C@@H](O)CNC(=O)CC | 9 |
Structure and binding mode of 4dh6_ligand_4_176.mol2(FDBF02783)
Important binding residues for 4dh6_ligand_4_176.mol2(FDBF02783)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dh6 | GLY34 | -0.75 | 1.44 | 0.69 | -1.38 | -0.68 |
| 4dh6 | SER35 | -0.49 | 0.47 | -0.02 | -0.30 | -0.32 |
| 4dh6 | TYR71 | -1.33 | -2.16 | -3.49 | 1.86 | -1.63 |
| 4dh6 | THR72 | -1.23 | -4.67 | -5.9 | 4.59 | -1.32 |
| 4dh6 | GLY230 | -0.17 | -2.72 | -2.89 | 1.88 | -1.00 |
| 4dh6 | THR231 | -1.15 | -0.27 | -1.42 | 0.71 | -0.71 |
