Binding information for 1inc_ligand.mol2(FDBF03050)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1inc_ligand.mol2 | 1inc | 0.452381 | -8.49 | C(=O)c1c(Cl)cccc1NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C | 25 |
Structure and binding mode of 1inc_ligand.mol2(FDBF03050)
Important binding residues for 1inc_ligand.mol2(FDBF03050)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1inc | CYS58 | -0.68 | 0.12 | -0.56 | 0.20 | -0.36 |
| 1inc | LEU143 | -0.65 | 0.60 | -0.05 | -0.42 | -0.47 |
| 1inc | CYS191 | -1.10 | 0.76 | -0.34 | -0.34 | -0.68 |
| 1inc | GLN192 | -3.95 | -6.90 | -10.85 | 4.75 | -6.10 |
| 1inc | GLY193 | -1.62 | -3.06 | -4.68 | 1.68 | -3.00 |
| 1inc | ASP194 | -0.53 | 1.56 | 1.03 | -1.54 | -0.51 |
| 1inc | THR213 | -0.33 | 0.04 | -0.29 | -0.08 | -0.37 |
| 1inc | PHE215 | -1.02 | 0.18 | -0.84 | 0.10 | -0.74 |
| 1inc | VAL216 | -0.67 | -0.00 | -0.67 | 0.07 | -0.60 |
