Binding information for 4tpt_ligand_1_4.mol2(FDBF00858)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tpt_ligand_1_4.mol2 | 4tpt | 1 | -6.96 | c1(ccccc1)C(=O)NC | 10 |
Structure and binding mode of 4tpt_ligand_1_4.mol2(FDBF00858)
Important binding residues for 4tpt_ligand_1_4.mol2(FDBF00858)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tpt | MET380 | -0.52 | 0.02 | -0.5 | -0.03 | -0.53 |
| 4tpt | LEU389 | -1.04 | -0.70 | -1.74 | 0.80 | -0.93 |
| 4tpt | PHE391 | -0.68 | 0.02 | -0.66 | -0.05 | -0.71 |
| 4tpt | THR405 | -0.88 | -0.17 | -1.05 | 0.25 | -0.80 |
| 4tpt | ALA468 | -0.52 | -2.01 | -2.53 | 0.88 | -1.66 |
| 4tpt | ASP469 | -1.22 | -2.63 | -3.85 | 2.05 | -1.79 |
| 4tpt | LEU472 | -0.56 | 0.03 | -0.53 | -0.16 | -0.68 |
