Binding information for 4li7_ligand_3_5.mol2(FDBF07656)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4li7_ligand_3_5.mol2 | 4li7 | 0.738462 | -7.65 | CCNC(=O)c1ccc(c(c1)C#N)Cl | 14 |
Structure and binding mode of 4li7_ligand_3_5.mol2(FDBF07656)
Important binding residues for 4li7_ligand_3_5.mol2(FDBF07656)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4li7 | HIS1184 | -1.11 | -1.92 | -3.03 | 1.69 | -1.33 |
| 4li7 | GLY1185 | -0.60 | -1.04 | -1.64 | 0.92 | -0.72 |
| 4li7 | SER1186 | -0.51 | -1.28 | -1.79 | 0.82 | -0.98 |
| 4li7 | TYR1213 | -2.32 | -0.03 | -2.35 | 0.64 | -1.71 |
| 4li7 | PHE1214 | -0.77 | -0.68 | -1.45 | 0.55 | -0.90 |
| 4li7 | ALA1215 | -0.53 | -0.03 | -0.56 | 0.02 | -0.54 |
| 4li7 | LYS1220 | -0.83 | -0.15 | -0.98 | 0.15 | -0.84 |
| 4li7 | TYR1224 | -3.69 | -0.32 | -4.01 | 0.94 | -3.07 |
| 4li7 | ILE1228 | -0.45 | 0.33 | -0.12 | -0.51 | -0.63 |
