Binding information for 4m3d_ligand_2_22.mol2(FDBF00858)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m3d_ligand_2_22.mol2 | 4m3d | 1 | -7.62 | c1ccc(cc1)C(=O)NC | 10 |
Structure and binding mode of 4m3d_ligand_2_22.mol2(FDBF00858)
Important binding residues for 4m3d_ligand_2_22.mol2(FDBF00858)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4m3d | LEU87 | -0.58 | -0.39 | -0.97 | 0.50 | -0.48 |
| 4m3d | ILE107 | -1.08 | 0.40 | -0.68 | -0.29 | -0.97 |
| 4m3d | VAL109 | -0.12 | -0.13 | -0.25 | -0.08 | -0.33 |
| 4m3d | PHE110 | -2.20 | -0.47 | -2.67 | 0.82 | -1.84 |
| 4m3d | TRP145 | -0.99 | 0.10 | -0.89 | 0.43 | -0.46 |
| 4m3d | ASN176 | -1.58 | -3.12 | -4.7 | 2.98 | -1.71 |
| 4m3d | ASN179 | -0.45 | -5.00 | -5.45 | 2.21 | -3.23 |
| 4m3d | TRP207 | -1.53 | 0.11 | -1.42 | 0.42 | -0.99 |
