Binding information for 5a82_ligand_3_9.mol2(FDBF00210)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5a82_ligand_3_9.mol2 | 5a82 | 0.541667 | -6.23 | C(C1CCS(=O)(=O)CC1)O[C@H]1CCC[NH2+]C1 | 16 |
Structure and binding mode of 5a82_ligand_3_9.mol2(FDBF00210)
Important binding residues for 5a82_ligand_3_9.mol2(FDBF00210)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5a82 | VAL1008 | -1.19 | -0.43 | -1.62 | 0.56 | -1.07 |
| 5a82 | TYR1063 | -0.70 | -2.39 | -3.09 | 2.67 | -0.42 |
| 5a82 | GLY1070 | -1.38 | 3.02 | 1.64 | -2.22 | -0.58 |
| 5a82 | ASP1071 | 0.52 | -49.58 | -49.06 | 47.89 | -1.17 |
| 5a82 | LEU1073 | -0.96 | 1.63 | 0.67 | -1.54 | -0.87 |
| 5a82 | ILE1074 | -1.89 | 1.67 | -0.22 | -1.90 | -2.11 |
