Binding information for 1inc_ligand_1_0.mol2(FDBF07650)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1inc_ligand_1_0.mol2 | 1inc | 0.616438 | -6.43 | N(C=O)c1c(C=O)c(Cl)ccc1 | 12 |
Structure and binding mode of 1inc_ligand_1_0.mol2(FDBF07650)
Important binding residues for 1inc_ligand_1_0.mol2(FDBF07650)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1inc | CYS191 | -1.00 | 0.73 | -0.27 | -0.37 | -0.64 |
| 1inc | GLN192 | -2.25 | -1.55 | -3.8 | 0.76 | -3.04 |
| 1inc | GLY193 | -0.32 | -2.88 | -3.2 | 1.53 | -1.67 |
| 1inc | ASP194 | -0.41 | 1.66 | 1.25 | -1.64 | -0.39 |
| 1inc | THR213 | -0.31 | 0.10 | -0.21 | -0.13 | -0.34 |
| 1inc | PHE215 | -1.00 | 0.24 | -0.76 | 0.02 | -0.74 |
| 1inc | VAL216 | -0.65 | 0.00 | -0.65 | 0.04 | -0.60 |
