Binding information for 1db4_ligand_3_9.mol2(FDBF02362)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1db4_ligand_3_9.mol2 | 1db4 | 1 | -7.27 | C[C@H]1[C@@H]2[C@@H](CC[C@@H](C2)OC)[NH2+][C@H]1C | 13 |
Structure and binding mode of 1db4_ligand_3_9.mol2(FDBF02362)
Important binding residues for 1db4_ligand_3_9.mol2(FDBF02362)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1db4 | LEU2 | -1.23 | -0.22 | -1.45 | 0.04 | -1.41 |
| 1db4 | PHE5 | -1.06 | -0.56 | -1.62 | 0.68 | -0.94 |
| 1db4 | TYR21 | -0.76 | 0.28 | -0.48 | 0.08 | -0.40 |
| 1db4 | GLY22 | -0.54 | 0.41 | -0.13 | -0.29 | -0.43 |
| 1db4 | HIS27 | -0.14 | 0.21 | 0.07 | -0.47 | -0.40 |
| 1db4 | CYS28 | -0.84 | -0.39 | -1.23 | 0.52 | -0.71 |
| 1db4 | GLY29 | -1.76 | -1.44 | -3.2 | 0.95 | -2.25 |
| 1db4 | VAL30 | -1.14 | 0.14 | -1 | 0.06 | -0.93 |
| 1db4 | CYS44 | -0.61 | -0.10 | -0.71 | 0.27 | -0.45 |
