Binding information for 1ad8_ligand_3_131.mol2(FDBF01238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ad8_ligand_3_131.mol2 | 1ad8 | 0.820513 | -6.88 | N(C=O)CC[C@@H]1C[NH2+][C@@H]2[C@H]1CCCC2 | 14 |
Structure and binding mode of 1ad8_ligand_3_131.mol2(FDBF01238)
Important binding residues for 1ad8_ligand_3_131.mol2(FDBF01238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ad8 | HIS57 | -0.73 | 0.52 | -0.21 | -0.21 | -0.42 |
| 1ad8 | TRP60D | -0.38 | -0.43 | -0.81 | 0.38 | -0.43 |
| 1ad8 | ALA190 | -1.26 | -0.76 | -2.02 | 0.17 | -1.86 |
| 1ad8 | CYS191 | -1.80 | 0.21 | -1.59 | 0.38 | -1.21 |
| 1ad8 | GLU192 | -1.46 | 1.26 | -0.2 | -0.50 | -0.70 |
| 1ad8 | ASP194 | -0.56 | 0.47 | -0.09 | -0.36 | -0.46 |
| 1ad8 | VAL213 | -0.53 | -0.12 | -0.65 | -0.15 | -0.80 |
| 1ad8 | SER214 | -1.05 | -2.25 | -3.3 | 2.26 | -1.05 |
| 1ad8 | TRP215 | -2.09 | -0.99 | -3.08 | 0.64 | -2.45 |
| 1ad8 | GLY216 | -1.26 | 0.52 | -0.74 | 0.32 | -0.41 |
| 1ad8 | CYS220 | -0.68 | -0.54 | -1.22 | 0.06 | -1.15 |
| 1ad8 | GLY226 | -0.41 | -0.08 | -0.49 | -0.18 | -0.68 |
| 1ad8 | PHE227 | -0.43 | -0.29 | -0.72 | 0.40 | -0.31 |
