Binding information for 4g3e_ligand_frag_3.mol2(FDBF00238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4g3e_ligand_frag_3.mol2 | 4g3e | 0.727273 | -5.75 | [C@H](O)(C#C)C | 5 |
Structure and binding mode of 4g3e_ligand_frag_3.mol2(FDBF00238)
Important binding residues for 4g3e_ligand_frag_3.mol2(FDBF00238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4g3e | LYS431 | -1.48 | 1.54 | 0.06 | -2.04 | -1.98 |
| 4g3e | MET471 | -0.92 | 0.06 | -0.86 | 0.14 | -0.71 |
| 4g3e | CYS535 | -0.72 | -0.47 | -1.19 | 0.20 | -0.99 |
| 4g3e | ASP536 | -1.36 | -1.07 | -2.43 | 0.85 | -1.58 |
| 4g3e | PHE537 | -0.59 | -1.08 | -1.67 | 0.45 | -1.21 |
