Binding information for 3cpb_ligand_2_9.mol2(FDBF07593)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cpb_ligand_2_9.mol2 | 3cpb | 1 | -7.39 | CNC(=O)c1ccc(cc1)C | 11 |
Structure and binding mode of 3cpb_ligand_2_9.mol2(FDBF07593)
Important binding residues for 3cpb_ligand_2_9.mol2(FDBF07593)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cpb | VAL848 | -0.43 | 0.12 | -0.31 | -0.16 | -0.46 |
| 3cpb | ALA866 | -0.63 | -0.06 | -0.69 | 0.22 | -0.48 |
| 3cpb | VAL867 | -0.55 | 0.16 | -0.39 | -0.03 | -0.41 |
| 3cpb | LYS868 | -2.02 | -0.40 | -2.42 | 1.26 | -1.16 |
| 3cpb | LEU889 | -0.92 | -0.19 | -1.11 | 0.24 | -0.88 |
| 3cpb | VAL899 | -0.93 | -0.19 | -1.12 | -0.00 | -1.12 |
| 3cpb | VAL914 | -0.81 | -0.24 | -1.05 | 0.27 | -0.78 |
| 3cpb | ILE915 | -0.35 | 0.03 | -0.32 | -0.14 | -0.45 |
| 3cpb | THR916 | -1.37 | -0.22 | -1.59 | 0.76 | -0.82 |
| 3cpb | CYS1045 | -0.81 | -3.43 | -4.24 | 1.65 | -2.60 |
| 3cpb | ASP1046 | -0.83 | -0.52 | -1.35 | -0.00 | -1.35 |
