Binding information for 1db5_ligand_3_8.mol2(FDBF02362)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1db5_ligand_3_8.mol2 | 1db5 | 1 | -7.28 | [C@H]1(CC[C@@H]2[C@H](C1)[C@H]([C@@H]([NH2+]2)C)C)OC | 13 |
Structure and binding mode of 1db5_ligand_3_8.mol2(FDBF02362)
Important binding residues for 1db5_ligand_3_8.mol2(FDBF02362)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1db5 | LEU2 | -1.07 | -0.19 | -1.26 | 0.07 | -1.20 |
| 1db5 | PHE5 | -1.09 | -0.55 | -1.64 | 0.66 | -0.98 |
| 1db5 | TYR21 | -0.78 | 0.29 | -0.49 | 0.01 | -0.48 |
| 1db5 | GLY22 | -0.53 | 0.40 | -0.13 | -0.30 | -0.43 |
| 1db5 | HIS27 | -0.17 | 0.19 | 0.02 | -0.48 | -0.45 |
| 1db5 | CYS28 | -0.91 | -0.40 | -1.31 | 0.52 | -0.79 |
| 1db5 | GLY29 | -1.88 | -1.39 | -3.27 | 0.96 | -2.31 |
| 1db5 | VAL30 | -1.24 | 0.07 | -1.17 | 0.12 | -1.06 |
| 1db5 | CYS44 | -0.61 | -0.15 | -0.76 | 0.35 | -0.40 |
| 1db5 | LYS62 | -0.85 | -1.13 | -1.98 | 1.62 | -0.36 |
