Binding information for 4la7_ligand_2_4.mol2(FDBF01230)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4la7_ligand_2_4.mol2 | 4la7 | 0.606838 | -7.57 | c12c(cccc1)CCC(=O)N2CCC | 14 |
Structure and binding mode of 4la7_ligand_2_4.mol2(FDBF01230)
Important binding residues for 4la7_ligand_2_4.mol2(FDBF01230)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4la7 | PHE66 | -1.72 | 0.01 | -1.71 | 0.26 | -1.45 |
| 4la7 | VAL67 | -0.29 | -0.01 | -0.3 | -0.02 | -0.32 |
| 4la7 | VAL85 | -0.53 | 0.12 | -0.41 | -0.24 | -0.66 |
| 4la7 | VAL87 | -1.02 | 0.04 | -0.98 | -0.18 | -1.15 |
| 4la7 | LEU91 | -1.06 | -0.06 | -1.12 | 0.26 | -0.85 |
| 4la7 | PRO92 | -0.83 | 0.46 | -0.37 | -0.17 | -0.54 |
| 4la7 | ALA93 | -1.12 | 0.14 | -0.98 | -0.07 | -1.06 |
| 4la7 | SER96 | -0.75 | 0.06 | -0.69 | 0.08 | -0.61 |
| 4la7 | HIS119 | -1.41 | -0.43 | -1.84 | 0.64 | -1.19 |
| 4la7 | LEU121 | -0.71 | -0.04 | -0.75 | 0.09 | -0.65 |
| 4la7 | VAL169 | -0.94 | -0.13 | -1.07 | 0.02 | -1.04 |
| 4la7 | VAL393 | -0.50 | 0.12 | -0.38 | -0.06 | -0.44 |
