Binding information for 4tpt_ligand_2_2.mol2(FDBF00182)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tpt_ligand_2_2.mol2 | 4tpt | 1 | -6.84 | C(=O)N(C)Cc1ccccc1 | 11 |
Structure and binding mode of 4tpt_ligand_2_2.mol2(FDBF00182)
Important binding residues for 4tpt_ligand_2_2.mol2(FDBF00182)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tpt | LYS360 | -1.82 | -0.22 | -2.04 | 0.63 | -1.41 |
| 4tpt | LEU389 | -0.35 | -0.34 | -0.69 | 0.17 | -0.51 |
| 4tpt | LEU403 | -0.85 | 0.01 | -0.84 | 0.00 | -0.83 |
| 4tpt | THR405 | -0.56 | -0.35 | -0.91 | 0.52 | -0.39 |
| 4tpt | ALA468 | -0.37 | -1.61 | -1.98 | 0.60 | -1.38 |
| 4tpt | ASP469 | -0.96 | -2.38 | -3.34 | 1.97 | -1.37 |
| 4tpt | LEU472 | -1.00 | -0.28 | -1.28 | -0.15 | -1.43 |
