Binding information for 4l52_ligand_frag_3.mol2(FDBF07584)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l52_ligand_frag_3.mol2 | 4l52 | 0.372881 | -6.29 | c1c2snnc2ccc1 | 9 |
Structure and binding mode of 4l52_ligand_frag_3.mol2(FDBF07584)
Important binding residues for 4l52_ligand_frag_3.mol2(FDBF07584)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l52 | GLY43 | -0.44 | 0.21 | -0.23 | -0.16 | -0.38 |
| 4l52 | GLY45 | -0.56 | -0.12 | -0.68 | 0.24 | -0.44 |
| 4l52 | VAL50 | -1.17 | -0.08 | -1.25 | -0.03 | -1.29 |
| 4l52 | LYS63 | -0.51 | -1.88 | -2.39 | 1.97 | -0.43 |
| 4l52 | MET104 | -0.51 | 0.13 | -0.38 | 0.01 | -0.36 |
| 4l52 | LEU163 | -0.69 | 0.06 | -0.63 | -0.14 | -0.77 |
| 4l52 | CYS174 | -1.38 | -1.20 | -2.58 | 1.44 | -1.14 |
