Binding information for 4ayv_ligand_2_42.mol2(FDBF00181)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ayv_ligand_2_42.mol2 | 4ayv | 1 | -5.23 | C(=O)N(C)CC(=O)O | 8 |
Structure and binding mode of 4ayv_ligand_2_42.mol2(FDBF00181)
Important binding residues for 4ayv_ligand_2_42.mol2(FDBF00181)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ayv | HIS43 | 2.03 | -10.95 | -8.92 | 6.78 | -2.13 |
| 4ayv | SER205 | 0.85 | -11.34 | -10.49 | 9.92 | -0.56 |
| 4ayv | TRP227 | -1.03 | -3.53 | -4.56 | 2.43 | -2.14 |
| 4ayv | GLY228 | -0.54 | 1.39 | 0.85 | -1.38 | -0.53 |
