Binding information for 4ayv_ligand_4_183.mol2(FDBF00186)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ayv_ligand_4_183.mol2 | 4ayv | 1 | -6.45 | C(=O)(NCc1ccccc1)CC | 12 |
Structure and binding mode of 4ayv_ligand_4_183.mol2(FDBF00186)
Important binding residues for 4ayv_ligand_4_183.mol2(FDBF00186)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ayv | HIS43 | -1.42 | -0.14 | -1.56 | 0.68 | -0.88 |
| 4ayv | TYR47 | -1.22 | 0.04 | -1.18 | 0.53 | -0.65 |
| 4ayv | LEU96 | -0.83 | 0.09 | -0.74 | -0.19 | -0.93 |
| 4ayv | TRP227 | -0.88 | -2.06 | -2.94 | 1.14 | -1.79 |
| 4ayv | GLY228 | -0.73 | -0.16 | -0.89 | 0.39 | -0.50 |
