Binding information for 3dxk_ligand_2_0.mol2(FDBF00010)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dxk_ligand_2_0.mol2 | 3dxk | 1 | -7.69 | CC[C@@H]1[C@@H](C)[NH2+][C@H]2CCCC[C@@H]12 | 12 |
Structure and binding mode of 3dxk_ligand_2_0.mol2(FDBF00010)
Important binding residues for 3dxk_ligand_2_0.mol2(FDBF00010)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dxk | LEU117 | -0.71 | 0.05 | -0.66 | 0.00 | -0.65 |
| 3dxk | GLY187 | -1.00 | -0.53 | -1.53 | 0.25 | -1.29 |
| 3dxk | SER188 | -2.00 | -1.38 | -3.38 | 0.84 | -2.54 |
| 3dxk | PHE204 | -1.38 | -0.17 | -1.55 | 0.64 | -0.92 |
| 3dxk | LEU246 | -1.68 | -0.55 | -2.23 | 0.02 | -2.22 |
| 3dxk | PRO247 | -0.46 | 0.10 | -0.36 | 0.01 | -0.35 |
| 3dxk | ARG250 | -1.04 | 2.50 | 1.46 | -1.95 | -0.49 |
