Binding information for 3c79_ligand_2_0.mol2(FDBF02956)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c79_ligand_2_0.mol2 | 3c79 | 0.472222 | -7.32 | [n+]1(cc[nH]c1)Cc1ccc(Cl)nc1 | 13 |
Structure and binding mode of 3c79_ligand_2_0.mol2(FDBF02956)
Important binding residues for 3c79_ligand_2_0.mol2(FDBF02956)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3c79 | TRP147 | -2.77 | -2.46 | -5.23 | 4.52 | -0.71 |
| 3c79 | VAL148 | -1.59 | -0.51 | -2.1 | 0.32 | -1.78 |
| 3c79 | TYR188 | -1.99 | 0.45 | -1.54 | 0.42 | -1.11 |
| 3c79 | CYS190 | -0.85 | -0.19 | -1.04 | 0.20 | -0.85 |
| 3c79 | ALA107 | -0.39 | -0.29 | -0.68 | 0.14 | -0.53 |
| 3c79 | VAL108 | -0.59 | 0.17 | -0.42 | -0.16 | -0.59 |
| 3c79 | MET116 | -0.86 | 0.08 | -0.78 | 0.25 | -0.53 |
| 3c79 | PHE117 | -0.61 | -0.64 | -1.25 | 0.31 | -0.94 |
| 3c79 | ILE118 | -0.33 | -0.31 | -0.64 | 0.15 | -0.49 |
