Binding information for 5cs2_ligand_2_14.mol2(FDBF02169)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5cs2_ligand_2_14.mol2 | 5cs2 | 0.971429 | -5.69 | C(C)(C)[N@@H+]1C[C@@H]([C@H]2[C@H]1CCCC2)CO | 14 |
Structure and binding mode of 5cs2_ligand_2_14.mol2(FDBF02169)
Important binding residues for 5cs2_ligand_2_14.mol2(FDBF02169)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5cs2 | GLN102 | -0.27 | -2.40 | -2.67 | 0.91 | -1.76 |
| 5cs2 | ALA107 | -1.06 | -0.24 | -1.3 | 0.92 | -0.37 |
| 5cs2 | GLY108 | -1.68 | -0.95 | -2.63 | 0.80 | -1.83 |
