Binding information for 4s1g_ligand_1_0.mol2(FDBF00702)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4s1g_ligand_1_0.mol2 | 4s1g | 0.68254 | -6.49 | CN1C(=O)C[C@@H](N=C1N)C | 10 |
Structure and binding mode of 4s1g_ligand_1_0.mol2(FDBF00702)
Important binding residues for 4s1g_ligand_1_0.mol2(FDBF00702)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4s1g | GLY106 | -0.55 | 0.51 | -0.04 | -0.95 | -0.99 |
| 4s1g | SER107 | -0.64 | -0.55 | -1.19 | 0.41 | -0.78 |
| 4s1g | TYR149 | -1.58 | -1.13 | -2.71 | 1.33 | -1.39 |
| 4s1g | SER150 | -0.88 | -1.40 | -2.28 | 1.26 | -1.03 |
| 4s1g | THR151 | -1.11 | -0.73 | -1.84 | 1.04 | -0.81 |
| 4s1g | VAL193 | -0.39 | -0.03 | -0.42 | -0.19 | -0.61 |
| 4s1g | GLY294 | -1.00 | 0.93 | -0.07 | -0.88 | -0.95 |
| 4s1g | ALA295 | -0.60 | 0.11 | -0.49 | 0.00 | -0.49 |
