Binding information for 2cf8_ligand_2_3.mol2(FDBF02191)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cf8_ligand_2_3.mol2 | 2cf8 | 0.9375 | -7.24 | C(C)(C)[C@@H]1[C@H]2[C@H]3[N@@H+](C[C@H]2C(=O)N1C)CCC3 | 16 |
Structure and binding mode of 2cf8_ligand_2_3.mol2(FDBF02191)
Important binding residues for 2cf8_ligand_2_3.mol2(FDBF02191)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cf8 | HIS57 | -2.70 | 1.22 | -1.48 | -0.32 | -1.80 |
| 2cf8 | TYR60A | -1.47 | -1.47 | -2.94 | 2.07 | -0.87 |
| 2cf8 | TRP60D | -1.74 | -0.47 | -2.21 | 1.26 | -0.95 |
| 2cf8 | SER195 | -1.18 | 0.58 | -0.6 | -0.34 | -0.95 |
| 2cf8 | TRP215 | -1.58 | -0.30 | -1.88 | -0.09 | -1.97 |
| 2cf8 | GLY216 | -0.63 | -1.43 | -2.06 | 1.22 | -0.85 |
