Binding information for 4m3b_ligand_2_7.mol2(FDBF00858)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m3b_ligand_2_7.mol2 | 4m3b | 1 | -7.65 | c1(ccccc1)C(=O)NC | 10 |
Structure and binding mode of 4m3b_ligand_2_7.mol2(FDBF00858)
Important binding residues for 4m3b_ligand_2_7.mol2(FDBF00858)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4m3b | LEU87 | -0.59 | -0.35 | -0.94 | 0.46 | -0.49 |
| 4m3b | ILE107 | -0.94 | 0.39 | -0.55 | -0.30 | -0.85 |
| 4m3b | PHE110 | -2.21 | -0.49 | -2.7 | 0.87 | -1.83 |
| 4m3b | TRP145 | -1.00 | 0.03 | -0.97 | 0.51 | -0.46 |
| 4m3b | ASN176 | -1.37 | -3.37 | -4.74 | 3.13 | -1.62 |
| 4m3b | ASN179 | -0.38 | -4.98 | -5.36 | 2.22 | -3.14 |
| 4m3b | TRP207 | -1.53 | 0.16 | -1.37 | 0.43 | -0.93 |
