Binding information for 2cf9_ligand_2_4.mol2(FDBF02191)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cf9_ligand_2_4.mol2 | 2cf9 | 0.9375 | -7.21 | 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 2cf9_ligand_2_4.mol2(FDBF02191)
Important binding residues for 2cf9_ligand_2_4.mol2(FDBF02191)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cf9 | HIS57 | -2.63 | 1.54 | -1.09 | -0.52 | -1.61 |
| 2cf9 | TYR60A | -1.41 | -1.05 | -2.46 | 1.64 | -0.82 |
| 2cf9 | TRP60D | -1.80 | -0.52 | -2.32 | 1.28 | -1.04 |
| 2cf9 | LEU99 | -0.50 | -0.02 | -0.52 | -0.00 | -0.53 |
| 2cf9 | SER195 | -1.26 | 0.76 | -0.5 | -0.38 | -0.88 |
| 2cf9 | TRP215 | -1.61 | -0.25 | -1.86 | -0.06 | -1.92 |
| 2cf9 | GLY216 | -0.59 | -1.45 | -2.04 | 1.12 | -0.92 |
