Binding information for 3c1x_ligand_2_3.mol2(FDBF05035)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c1x_ligand_2_3.mol2 | 3c1x | 0.556818 | -7.34 | CC(=O)NC(=O)Nc1cc(ccc1)F | 14 |
Structure and binding mode of 3c1x_ligand_2_3.mol2(FDBF05035)
Important binding residues for 3c1x_ligand_2_3.mol2(FDBF05035)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3c1x | VAL1092 | -0.35 | -0.21 | -0.56 | 0.13 | -0.42 |
| 3c1x | MET1131 | -0.68 | -0.45 | -1.13 | 0.33 | -0.79 |
| 3c1x | LEU1140 | -1.26 | -0.47 | -1.73 | 0.42 | -1.31 |
| 3c1x | LEU1157 | -1.13 | -0.23 | -1.36 | 0.09 | -1.27 |
| 3c1x | MET1211 | -0.57 | -0.34 | -0.91 | 0.26 | -0.66 |
| 3c1x | ALA1221 | -0.81 | -0.82 | -1.63 | 0.37 | -1.26 |
| 3c1x | ASP1222 | -1.60 | -4.04 | -5.64 | 3.79 | -1.84 |
| 3c1x | PHE1223 | -1.79 | -0.57 | -2.36 | 1.27 | -1.09 |
