Binding information for 4la7_ligand_1_2.mol2(FDBF07529)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4la7_ligand_1_2.mol2 | 4la7 | 0.553957 | -6.96 | c12c(cccc1)CCC(=O)N2C | 12 |
Structure and binding mode of 4la7_ligand_1_2.mol2(FDBF07529)
Important binding residues for 4la7_ligand_1_2.mol2(FDBF07529)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4la7 | PHE66 | -0.97 | 0.01 | -0.96 | 0.11 | -0.85 |
| 4la7 | VAL67 | -0.28 | -0.00 | -0.28 | -0.03 | -0.31 |
| 4la7 | VAL85 | -0.53 | 0.12 | -0.41 | -0.24 | -0.65 |
| 4la7 | VAL87 | -0.99 | 0.05 | -0.94 | -0.20 | -1.13 |
| 4la7 | LEU91 | -0.52 | -0.08 | -0.6 | 0.13 | -0.47 |
| 4la7 | PRO92 | -0.54 | 0.43 | -0.11 | -0.24 | -0.35 |
| 4la7 | ALA93 | -1.05 | 0.14 | -0.91 | -0.09 | -1.00 |
| 4la7 | SER96 | -0.74 | 0.06 | -0.68 | 0.08 | -0.60 |
| 4la7 | HIS119 | -1.38 | -0.43 | -1.81 | 0.64 | -1.17 |
| 4la7 | LEU121 | -0.67 | -0.04 | -0.71 | 0.09 | -0.62 |
| 4la7 | VAL169 | -0.41 | -0.14 | -0.55 | 0.03 | -0.52 |
