Binding information for 3ctq_ligand_2_8.mol2(FDBF03212)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ctq_ligand_2_8.mol2 | 3ctq | 0.539474 | -7.61 | C(C)(C)(C)c1cc(ccc1)NS(=O)(=O)C | 15 |
Structure and binding mode of 3ctq_ligand_2_8.mol2(FDBF03212)
Important binding residues for 3ctq_ligand_2_8.mol2(FDBF03212)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ctq | ARG67 | -0.51 | -2.83 | -3.34 | 2.79 | -0.56 |
| 3ctq | ARG70 | -1.35 | -3.52 | -4.87 | 4.38 | -0.49 |
| 3ctq | LEU74 | -1.34 | 0.14 | -1.2 | -0.08 | -1.29 |
| 3ctq | LEU75 | -0.96 | 0.07 | -0.89 | 0.06 | -0.83 |
| 3ctq | VAL83 | -0.51 | 0.19 | -0.32 | -0.14 | -0.46 |
| 3ctq | ILE84 | -0.81 | -0.07 | -0.88 | 0.20 | -0.67 |
| 3ctq | ILE141 | -0.42 | -0.86 | -1.28 | 0.94 | -0.34 |
| 3ctq | ILE166 | -0.71 | -0.16 | -0.87 | 0.25 | -0.62 |
| 3ctq | LEU167 | -0.93 | -0.04 | -0.97 | 0.01 | -0.95 |
