Binding information for 4m3e_ligand_2_15.mol2(FDBF00858)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m3e_ligand_2_15.mol2 | 4m3e | 1 | -7.53 | c1(ccccc1)C(=O)NC | 10 |
Structure and binding mode of 4m3e_ligand_2_15.mol2(FDBF00858)
Important binding residues for 4m3e_ligand_2_15.mol2(FDBF00858)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4m3e | LEU87 | -0.43 | 0.01 | -0.42 | -0.04 | -0.46 |
| 4m3e | ILE107 | -0.68 | 0.48 | -0.2 | -0.31 | -0.51 |
| 4m3e | PHE110 | -2.13 | -0.73 | -2.86 | 0.94 | -1.92 |
| 4m3e | TRP145 | -0.96 | -0.01 | -0.97 | 0.44 | -0.53 |
| 4m3e | ASN176 | -1.33 | -2.91 | -4.24 | 3.06 | -1.19 |
| 4m3e | ASN179 | 0.26 | -5.49 | -5.23 | 2.02 | -3.20 |
| 4m3e | TRP207 | -1.55 | 0.21 | -1.34 | 0.38 | -0.96 |
