Binding information for 4ayy_ligand_2_15.mol2(FDBF00189)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ayy_ligand_2_15.mol2 | 4ayy | 0.888889 | -6.51 | CCC(=O)N1[C@H](C[C@@H](CC1)C)C(=O)O | 14 |
Structure and binding mode of 4ayy_ligand_2_15.mol2(FDBF00189)
Important binding residues for 4ayy_ligand_2_15.mol2(FDBF00189)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ayy | HIS43 | -1.61 | -2.09 | -3.7 | 3.14 | -0.56 |
| 4ayy | TRP227 | -1.40 | -3.63 | -5.03 | 2.53 | -2.50 |
