Binding information for 4m3d_ligand_2_25.mol2(FDBF00028)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m3d_ligand_2_25.mol2 | 4m3d | 1 | -5.99 | C(=O)NCC | 5 |
Structure and binding mode of 4m3d_ligand_2_25.mol2(FDBF00028)
Important binding residues for 4m3d_ligand_2_25.mol2(FDBF00028)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4m3d | ILE107 | -0.33 | 0.15 | -0.18 | -0.15 | -0.34 |
| 4m3d | PHE110 | -1.66 | -0.49 | -2.15 | 0.77 | -1.38 |
| 4m3d | TRP145 | -0.79 | 0.14 | -0.65 | 0.22 | -0.43 |
| 4m3d | ASN176 | -1.24 | -2.60 | -3.84 | 2.78 | -1.05 |
| 4m3d | ASN179 | -0.09 | -4.88 | -4.97 | 1.87 | -3.11 |
| 4m3d | TRP207 | -0.44 | 0.14 | -0.3 | -0.07 | -0.37 |
