Binding information for 3bv3_ligand_1_6.mol2(FDBF01340)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bv3_ligand_1_6.mol2 | 3bv3 | 0.808511 | -7.13 | c1ccccc1N1CCOCC1 | 12 |
Structure and binding mode of 3bv3_ligand_1_6.mol2(FDBF01340)
Important binding residues for 3bv3_ligand_1_6.mol2(FDBF01340)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bv3 | LEU74 | -1.10 | -0.55 | -1.65 | 0.00 | -1.65 |
| 3bv3 | LEU75 | -0.95 | 0.20 | -0.75 | 0.15 | -0.60 |
| 3bv3 | ILE84 | -0.77 | 0.15 | -0.62 | 0.10 | -0.53 |
| 3bv3 | ILE141 | -0.81 | -0.12 | -0.93 | -0.06 | -1.00 |
| 3bv3 | HIS148 | -1.43 | -0.97 | -2.4 | 0.91 | -1.49 |
| 3bv3 | ILE166 | -1.05 | -0.65 | -1.7 | 0.65 | -1.05 |
| 3bv3 | LEU167 | -1.25 | -0.15 | -1.4 | -0.05 | -1.45 |
