Binding information for 3cth_ligand_2_6.mol2(FDBF04262)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cth_ligand_2_6.mol2 | 3cth | 0.438776 | -7.60 | C(=O)(NC(=O)Nc1cccc(c1)F)C | 14 |
Structure and binding mode of 3cth_ligand_2_6.mol2(FDBF04262)
Important binding residues for 3cth_ligand_2_6.mol2(FDBF04262)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cth | LYS1110 | -0.62 | -7.27 | -7.89 | 7.34 | -0.55 |
| 3cth | MET1131 | -0.69 | -0.49 | -1.18 | 0.29 | -0.88 |
| 3cth | LEU1140 | -1.31 | -0.44 | -1.75 | 0.45 | -1.30 |
| 3cth | MET1211 | -0.58 | -0.29 | -0.87 | 0.27 | -0.60 |
| 3cth | ALA1221 | -0.49 | -0.94 | -1.43 | 0.30 | -1.13 |
| 3cth | ASP1222 | -0.80 | -3.21 | -4.01 | 2.50 | -1.52 |
| 3cth | PHE1223 | -1.47 | -0.21 | -1.68 | 0.78 | -0.89 |
