Binding information for 1vru_ligand_1_3.mol2(FDBF00373)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1vru_ligand_1_3.mol2 | 1vru | 1 | -6.92 | c1(cc(ccc1)C)N | 8 |
Structure and binding mode of 1vru_ligand_1_3.mol2(FDBF00373)
Important binding residues for 1vru_ligand_1_3.mol2(FDBF00373)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1vru | PRO95 | -0.50 | 0.05 | -0.45 | 0.04 | -0.41 |
| 1vru | LEU100 | -1.14 | -0.18 | -1.32 | -0.04 | -1.36 |
| 1vru | TYR181 | -2.21 | 0.26 | -1.95 | 0.69 | -1.26 |
| 1vru | TYR188 | -1.85 | 0.07 | -1.78 | 0.56 | -1.21 |
| 1vru | TRP229 | -1.56 | -0.14 | -1.7 | 0.67 | -1.03 |
