Binding information for 1db5_ligand_4_2.mol2(FDBF02363)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1db5_ligand_4_2.mol2 | 1db5 | 1 | -7.40 | [C@H]1(CC[C@@H]2[C@H](C1)[C@H]([C@@H]([N@H+]2C)C)C)OC | 14 |
Structure and binding mode of 1db5_ligand_4_2.mol2(FDBF02363)
Important binding residues for 1db5_ligand_4_2.mol2(FDBF02363)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1db5 | LEU2 | -1.11 | -0.19 | -1.3 | 0.08 | -1.22 |
| 1db5 | PHE5 | -1.16 | -0.54 | -1.7 | 0.66 | -1.03 |
| 1db5 | TYR21 | -0.87 | 0.29 | -0.58 | 0.10 | -0.48 |
| 1db5 | GLY22 | -0.73 | 0.42 | -0.31 | -0.22 | -0.53 |
| 1db5 | HIS27 | -0.17 | 0.18 | 0.01 | -0.46 | -0.46 |
| 1db5 | CYS28 | -0.97 | -0.39 | -1.36 | 0.59 | -0.77 |
| 1db5 | GLY29 | -2.02 | -1.39 | -3.41 | 1.03 | -2.38 |
| 1db5 | VAL30 | -1.26 | 0.06 | -1.2 | 0.11 | -1.09 |
| 1db5 | CYS44 | -0.60 | -0.16 | -0.76 | 0.36 | -0.41 |
| 1db5 | LYS62 | -0.85 | -1.10 | -1.95 | 1.61 | -0.35 |
