Binding information for 4xx3_ligand_1_5.mol2(FDBF00702)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xx3_ligand_1_5.mol2 | 4xx3 | 0.68254 | -6.49 | CN1C(=O)C[C@@H]([NH]=C1N)C | 10 |
Structure and binding mode of 4xx3_ligand_1_5.mol2(FDBF00702)
Important binding residues for 4xx3_ligand_1_5.mol2(FDBF00702)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xx3 | ASP104 | -0.11 | -51.61 | -51.72 | 47.70 | -4.02 |
| 4xx3 | SER107 | -0.55 | 1.75 | 1.2 | -1.80 | -0.60 |
| 4xx3 | TYR149 | -1.57 | 0.62 | -0.95 | -0.69 | -1.63 |
| 4xx3 | SER150 | -0.84 | -0.21 | -1.05 | 0.18 | -0.86 |
| 4xx3 | THR151 | -1.21 | 0.80 | -0.41 | -0.41 | -0.82 |
| 4xx3 | VAL193 | -0.36 | 1.19 | 0.83 | -1.21 | -0.38 |
| 4xx3 | ASP292 | 1.08 | -47.47 | -46.39 | 45.44 | -0.96 |
| 4xx3 | GLY294 | -1.02 | 1.22 | 0.2 | -0.53 | -0.33 |
| 4xx3 | ALA295 | -0.63 | 0.25 | -0.38 | -0.38 | -0.76 |
