Binding information for 3fzr_ligand_1_6.mol2(FDBF00561)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fzr_ligand_1_6.mol2 | 3fzr | 0.823529 | -6.25 | c12c(cc(cc1)N)CC(=O)N2 | 11 |
Structure and binding mode of 3fzr_ligand_1_6.mol2(FDBF00561)
Important binding residues for 3fzr_ligand_1_6.mol2(FDBF00561)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fzr | LEU431 | -1.62 | 0.03 | -1.59 | -0.08 | -1.67 |
| 3fzr | LEU504 | -0.75 | 0.20 | -0.55 | 0.13 | -0.42 |
| 3fzr | TYR505 | -0.63 | -1.74 | -2.37 | 1.40 | -0.96 |
| 3fzr | PRO506 | -0.76 | -0.35 | -1.11 | 0.52 | -0.58 |
| 3fzr | TYR507 | -0.36 | 0.25 | -0.11 | -0.25 | -0.36 |
| 3fzr | GLY508 | -1.27 | -0.48 | -1.75 | 0.24 | -1.51 |
| 3fzr | LEU556 | -0.61 | 0.27 | -0.34 | -0.17 | -0.51 |
