Binding information for 1q72_ligand_1_1.mol2(FDBF00505)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q72_ligand_1_1.mol2 | 1q72 | 0.861111 | -7.88 | C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC(=O)c1ccccc1)C | 18 |
Structure and binding mode of 1q72_ligand_1_1.mol2(FDBF00505)
Important binding residues for 1q72_ligand_1_1.mol2(FDBF00505)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1q72 | TYR32 | -1.42 | -20.71 | -22.13 | 21.27 | -0.86 |
| 1q72 | HIS91 | -2.23 | -5.87 | -8.1 | 7.63 | -0.47 |
| 1q72 | LEU92 | -0.95 | -3.15 | -4.1 | 3.72 | -0.38 |
| 1q72 | TYR94 | -0.86 | -15.84 | -16.7 | 16.05 | -0.64 |
| 1q72 | PHE96 | -0.72 | -13.39 | -14.11 | 13.72 | -0.39 |
| 1q72 | ASP31 | -0.41 | -12.82 | -13.23 | 12.60 | -0.64 |
| 1q72 | TRP33 | -4.73 | 0.20 | -4.53 | 1.03 | -3.50 |
| 1q72 | VAL95 | -1.25 | -0.95 | -2.2 | 0.28 | -1.92 |
