Binding information for 4gv1_ligand_3_1.mol2(FDBF03178)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gv1_ligand_3_1.mol2 | 4gv1 | 0.72093 | -6.02 | Clc1ccc(cc1)CCCO | 11 |
Structure and binding mode of 4gv1_ligand_3_1.mol2(FDBF03178)
Important binding residues for 4gv1_ligand_3_1.mol2(FDBF03178)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gv1 | GLY159 | -0.52 | -0.32 | -0.84 | 0.25 | -0.58 |
| 4gv1 | PHE161 | -0.34 | -0.19 | -0.53 | 0.22 | -0.32 |
| 4gv1 | GLY162 | -0.66 | -0.68 | -1.34 | 0.60 | -0.74 |
| 4gv1 | LYS163 | -0.74 | -0.27 | -1.01 | 0.38 | -0.63 |
| 4gv1 | VAL164 | -0.90 | 0.03 | -0.87 | -0.10 | -0.97 |
| 4gv1 | LEU181 | -0.36 | -0.02 | -0.38 | 0.05 | -0.32 |
| 4gv1 | GLU278 | -0.79 | -0.46 | -1.25 | 0.58 | -0.68 |
