Binding information for 4xt9_ligand_1_3.mol2(FDBF00322)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xt9_ligand_1_3.mol2 | 4xt9 | 1 | -5.81 | C(C)[S](O)O | 5 |
Structure and binding mode of 4xt9_ligand_1_3.mol2(FDBF00322)
Important binding residues for 4xt9_ligand_1_3.mol2(FDBF00322)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xt9 | GLN286 | -1.05 | -2.61 | -3.66 | 2.98 | -0.68 |
| 4xt9 | LEU287 | -0.76 | -0.47 | -1.23 | 0.65 | -0.58 |
| 4xt9 | LEU292 | -0.62 | -16.49 | -17.11 | 16.56 | -0.54 |
| 4xt9 | VAL361 | -0.46 | -1.61 | -2.07 | 1.65 | -0.42 |
| 4xt9 | MET365 | -0.88 | -1.82 | -2.7 | 1.67 | -1.04 |
| 4xt9 | ALA368 | -0.42 | 0.98 | 0.56 | -1.15 | -0.59 |
| 4xt9 | GLU414 | -0.03 | -30.36 | -30.39 | 29.97 | -0.41 |
