Binding information for 2cf8_ligand_1_1.mol2(FDBF02190)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cf8_ligand_1_1.mol2 | 2cf8 | 0.9375 | -7.16 | C(C)(C)[C@@H]1[C@H]2[C@H]3[N@@H+](C[C@H]2C(=O)N1)CCC3 | 15 |
Structure and binding mode of 2cf8_ligand_1_1.mol2(FDBF02190)
Important binding residues for 2cf8_ligand_1_1.mol2(FDBF02190)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cf8 | HIS57 | -2.68 | 1.22 | -1.46 | -0.35 | -1.82 |
| 2cf8 | TYR60A | -1.40 | -1.44 | -2.84 | 1.94 | -0.90 |
| 2cf8 | TRP60D | -1.53 | -0.51 | -2.04 | 1.19 | -0.86 |
| 2cf8 | SER195 | -1.18 | 0.54 | -0.64 | -0.34 | -0.98 |
| 2cf8 | TRP215 | -1.48 | -0.18 | -1.66 | -0.11 | -1.77 |
| 2cf8 | GLY216 | -0.56 | -1.37 | -1.93 | 1.10 | -0.82 |
