Binding information for 2c1a_ligand_2_0.mol2(FDBF00601)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1a_ligand_2_0.mol2 | 2c1a | 0.818182 | -6.10 | OCc1ccc(Cl)cc1 | 9 |
Structure and binding mode of 2c1a_ligand_2_0.mol2(FDBF00601)
Important binding residues for 2c1a_ligand_2_0.mol2(FDBF00601)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c1a | GLY50 | -0.72 | 0.52 | -0.2 | -0.19 | -0.39 |
| 2c1a | THR51 | -1.57 | -0.78 | -2.35 | 0.98 | -1.37 |
| 2c1a | GLY52 | -0.81 | 0.18 | -0.63 | 0.18 | -0.45 |
| 2c1a | GLY55 | -0.69 | -0.19 | -0.88 | 0.38 | -0.50 |
| 2c1a | ARG56 | -0.96 | 0.32 | -0.64 | 0.33 | -0.32 |
| 2c1a | VAL57 | -0.73 | -0.07 | -0.8 | -0.05 | -0.85 |
| 2c1a | LYS72 | -0.76 | -2.54 | -3.3 | 2.70 | -0.59 |
| 2c1a | LEU74 | -0.35 | -0.02 | -0.37 | 0.03 | -0.34 |
