Binding information for 4tpt_ligand_2_15.mol2(FDBF00858)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tpt_ligand_2_15.mol2 | 4tpt | 1 | -7.08 | c1(ccccc1)C(=O)N(C)C | 11 |
Structure and binding mode of 4tpt_ligand_2_15.mol2(FDBF00858)
Important binding residues for 4tpt_ligand_2_15.mol2(FDBF00858)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tpt | MET380 | -0.54 | 0.02 | -0.52 | -0.04 | -0.56 |
| 4tpt | LEU389 | -1.08 | -0.69 | -1.77 | 0.77 | -1.00 |
| 4tpt | PHE391 | -0.75 | 0.03 | -0.72 | -0.04 | -0.76 |
| 4tpt | THR405 | -0.89 | -0.22 | -1.11 | 0.37 | -0.74 |
| 4tpt | ALA468 | -0.54 | -1.97 | -2.51 | 0.80 | -1.71 |
| 4tpt | ASP469 | -1.31 | -2.51 | -3.82 | 2.21 | -1.61 |
| 4tpt | PHE470 | -1.44 | 0.51 | -0.93 | 0.63 | -0.31 |
| 4tpt | LEU472 | -0.65 | 0.03 | -0.62 | -0.21 | -0.83 |
