Binding information for 1db4_ligand_4_2.mol2(FDBF02363)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1db4_ligand_4_2.mol2 | 1db4 | 1 | -7.39 | C[C@H]1[C@@H]2[C@@H](CC[C@@H](C2)OC)[N@H+]([C@H]1C)C | 14 |
Structure and binding mode of 1db4_ligand_4_2.mol2(FDBF02363)
Important binding residues for 1db4_ligand_4_2.mol2(FDBF02363)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1db4 | LEU2 | -1.27 | -0.21 | -1.48 | 0.05 | -1.44 |
| 1db4 | PHE5 | -1.12 | -0.54 | -1.66 | 0.68 | -0.99 |
| 1db4 | ALA17 | -0.39 | -0.19 | -0.58 | 0.22 | -0.36 |
| 1db4 | TYR21 | -0.88 | 0.32 | -0.56 | 0.14 | -0.42 |
| 1db4 | GLY22 | -0.59 | 0.42 | -0.17 | -0.18 | -0.35 |
| 1db4 | HIS27 | -0.14 | 0.20 | 0.06 | -0.45 | -0.40 |
| 1db4 | CYS28 | -0.91 | -0.39 | -1.3 | 0.61 | -0.69 |
| 1db4 | GLY29 | -1.89 | -1.43 | -3.32 | 1.02 | -2.30 |
| 1db4 | VAL30 | -1.17 | 0.14 | -1.03 | 0.05 | -0.97 |
| 1db4 | CYS44 | -0.63 | -0.11 | -0.74 | 0.28 | -0.47 |
