Binding information for 4l53_ligand_frag_3.mol2(FDBF07584)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l53_ligand_frag_3.mol2 | 4l53 | 0.372881 | -6.26 | c1cccc2nnsc12 | 9 |
Structure and binding mode of 4l53_ligand_frag_3.mol2(FDBF07584)
Important binding residues for 4l53_ligand_frag_3.mol2(FDBF07584)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l53 | GLY45 | -0.59 | 0.06 | -0.53 | 0.12 | -0.41 |
| 4l53 | VAL50 | -1.10 | -0.15 | -1.25 | -0.04 | -1.29 |
| 4l53 | LYS63 | -0.75 | -2.64 | -3.39 | 2.65 | -0.74 |
| 4l53 | MET104 | -0.54 | 0.16 | -0.38 | 0.01 | -0.36 |
| 4l53 | LEU163 | -0.62 | 0.04 | -0.58 | -0.10 | -0.68 |
| 4l53 | CYS174 | -1.43 | -1.17 | -2.6 | 1.37 | -1.23 |
