Binding information for 1ayv_ligand_3_357.mol2(FDBF04053)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ayv_ligand_3_357.mol2 | 1ayv | 0.96 | -6.20 | OC(=O)NCCC(C)C | 9 |
Structure and binding mode of 1ayv_ligand_3_357.mol2(FDBF04053)
Important binding residues for 1ayv_ligand_3_357.mol2(FDBF04053)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ayv | CYS25 | -0.50 | -0.18 | -0.68 | 0.20 | -0.48 |
| 1ayv | GLY65 | -0.65 | -3.14 | -3.79 | 2.62 | -1.16 |
| 1ayv | TYR67 | -2.00 | -3.33 | -5.33 | 4.82 | -0.52 |
| 1ayv | ALA134 | -0.40 | -0.90 | -1.3 | 0.79 | -0.52 |
| 1ayv | ASN161 | -0.75 | -0.02 | -0.77 | 0.25 | -0.53 |
| 1ayv | HIS162 | -0.62 | 0.77 | 0.15 | -0.72 | -0.56 |
