Binding information for 1q72_ligand_frag_1.mol2(FDBF04402)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q72_ligand_frag_1.mol2 | 1q72 | 0.69697 | -6.48 | C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C | 12 |
Structure and binding mode of 1q72_ligand_frag_1.mol2(FDBF04402)
Important binding residues for 1q72_ligand_frag_1.mol2(FDBF04402)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1q72 | TYR32 | -1.40 | -21.19 | -22.59 | 21.70 | -0.89 |
| 1q72 | HIS91 | -2.19 | -5.86 | -8.05 | 7.56 | -0.49 |
| 1q72 | LEU92 | -0.95 | -3.25 | -4.2 | 3.81 | -0.39 |
| 1q72 | TYR94 | -0.84 | -16.23 | -17.07 | 16.41 | -0.66 |
| 1q72 | PHE96 | -0.71 | -13.77 | -14.48 | 14.08 | -0.40 |
| 1q72 | TRP33 | -2.52 | -0.95 | -3.47 | 1.18 | -2.30 |
| 1q72 | VAL95 | -0.73 | -0.08 | -0.81 | -0.23 | -1.05 |
