Binding information for 4ayv_ligand_3_97.mol2(FDBF00183)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ayv_ligand_3_97.mol2 | 4ayv | 1 | -5.33 | C(=O)(N(C)CC(=O)O)C | 9 |
Structure and binding mode of 4ayv_ligand_3_97.mol2(FDBF00183)
Important binding residues for 4ayv_ligand_3_97.mol2(FDBF00183)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ayv | HIS43 | 2.03 | -10.99 | -8.96 | 6.80 | -2.16 |
| 4ayv | SER205 | 0.82 | -11.34 | -10.52 | 9.95 | -0.57 |
| 4ayv | TRP227 | -1.11 | -3.53 | -4.64 | 2.44 | -2.19 |
| 4ayv | GLY228 | -0.69 | 1.37 | 0.68 | -1.15 | -0.47 |
