Binding information for 1inc_ligand_2_0.mol2(FDBF07650)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1inc_ligand_2_0.mol2 | 1inc | 0.675676 | -6.63 | CC(=O)Nc1c(C=O)c(Cl)ccc1 | 13 |
Structure and binding mode of 1inc_ligand_2_0.mol2(FDBF07650)
Important binding residues for 1inc_ligand_2_0.mol2(FDBF07650)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1inc | CYS191 | -1.01 | 0.77 | -0.24 | -0.38 | -0.62 |
| 1inc | GLN192 | -2.44 | -1.41 | -3.85 | 0.90 | -2.96 |
| 1inc | GLY193 | -0.40 | -2.98 | -3.38 | 1.62 | -1.76 |
| 1inc | ASP194 | -0.42 | 1.70 | 1.28 | -1.68 | -0.40 |
| 1inc | THR213 | -0.31 | 0.10 | -0.21 | -0.13 | -0.34 |
| 1inc | PHE215 | -1.00 | 0.23 | -0.77 | 0.04 | -0.74 |
| 1inc | VAL216 | -0.65 | 0.02 | -0.63 | 0.03 | -0.60 |
