Binding information for 4la7_ligand_frag_0.mol2(FDBF07529)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4la7_ligand_frag_0.mol2 | 4la7 | 0.546763 | -6.83 | c12c(cccc1)CCC(=O)N2 | 11 |
Structure and binding mode of 4la7_ligand_frag_0.mol2(FDBF07529)
Important binding residues for 4la7_ligand_frag_0.mol2(FDBF07529)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4la7 | PHE66 | -0.71 | 0.06 | -0.65 | 0.04 | -0.61 |
| 4la7 | VAL85 | -0.52 | 0.11 | -0.41 | -0.23 | -0.64 |
| 4la7 | VAL87 | -0.85 | 0.03 | -0.82 | -0.17 | -0.99 |
| 4la7 | ALA93 | -0.86 | 0.20 | -0.66 | -0.15 | -0.81 |
| 4la7 | SER96 | -0.74 | 0.07 | -0.67 | 0.07 | -0.60 |
| 4la7 | HIS119 | -1.36 | -0.43 | -1.79 | 0.64 | -1.15 |
| 4la7 | LEU121 | -0.63 | -0.03 | -0.66 | 0.09 | -0.57 |
| 4la7 | VAL169 | -0.30 | -0.12 | -0.42 | 0.03 | -0.39 |
