Binding information for 2cf9_ligand_1_1.mol2(FDBF02191)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cf9_ligand_1_1.mol2 | 2cf9 | 0.9375 | -7.14 | 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 2cf9_ligand_1_1.mol2(FDBF02191)
Important binding residues for 2cf9_ligand_1_1.mol2(FDBF02191)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cf9 | HIS57 | -2.61 | 1.54 | -1.07 | -0.55 | -1.63 |
| 2cf9 | TYR60A | -1.35 | -1.02 | -2.37 | 1.52 | -0.85 |
| 2cf9 | TRP60D | -1.60 | -0.55 | -2.15 | 1.20 | -0.95 |
| 2cf9 | LEU99 | -0.47 | -0.03 | -0.5 | 0.00 | -0.50 |
| 2cf9 | SER195 | -1.25 | 0.76 | -0.49 | -0.40 | -0.89 |
| 2cf9 | TRP215 | -1.51 | -0.12 | -1.63 | -0.10 | -1.73 |
| 2cf9 | GLY216 | -0.52 | -1.40 | -1.92 | 1.03 | -0.90 |
