Binding information for 1gmy_ligand_3_83.mol2(FDBF00242)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gmy_ligand_3_83.mol2 | 1gmy | 0.576271 | -6.43 | c1cc(ccc1)C(C(=O)N)c1ccccc1 | 16 |
Structure and binding mode of 1gmy_ligand_3_83.mol2(FDBF00242)
Important binding residues for 1gmy_ligand_3_83.mol2(FDBF00242)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1gmy | ASP69 | -0.72 | -0.95 | -1.67 | 0.99 | -0.68 |
| 1gmy | GLY73 | -1.52 | -0.24 | -1.76 | 0.70 | -1.05 |
| 1gmy | GLY74 | -0.96 | -2.69 | -3.65 | 1.86 | -1.79 |
| 1gmy | TYR75 | -1.69 | -0.14 | -1.83 | 0.77 | -1.06 |
