Binding information for 4gts_ligand_frag_2.mol2(FDBF03050)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gts_ligand_frag_2.mol2 | 4gts | 0.438272 | -6.12 | [S](O)(O)N1Cc2ccccc2NCC1 | 14 |
Structure and binding mode of 4gts_ligand_frag_2.mol2(FDBF03050)
Important binding residues for 4gts_ligand_frag_2.mol2(FDBF03050)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gts | ASP61 | -0.84 | -35.04 | -35.88 | 35.27 | -0.61 |
| 4gts | TYR44 | -0.74 | -4.68 | -5.42 | 3.06 | -2.36 |
| 4gts | LEU45 | -0.54 | 0.30 | -0.24 | -0.16 | -0.39 |
| 4gts | ASP238 | -0.03 | -15.62 | -15.65 | 15.14 | -0.51 |
| 4gts | PHE289 | -2.02 | 0.86 | -1.16 | -0.57 | -1.73 |
