Binding information for 4wt2_ligand_1_8.mol2(FDBF00318)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wt2_ligand_1_8.mol2 | 4wt2 | 1 | -5.71 | C(C)(C)(C)[S](O)O | 7 |
Structure and binding mode of 4wt2_ligand_1_8.mol2(FDBF00318)
Important binding residues for 4wt2_ligand_1_8.mol2(FDBF00318)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wt2 | VAL8 | -0.40 | -15.20 | -15.6 | 15.09 | -0.51 |
| 4wt2 | VAL14 | -0.58 | 0.84 | 0.26 | -1.03 | -0.77 |
| 4wt2 | PHE55 | -0.37 | -1.70 | -2.07 | 1.76 | -0.31 |
| 4wt2 | MET62 | -0.54 | 0.71 | 0.17 | -0.65 | -0.48 |
