Binding information for 4xv3_ligand_1_3.mol2(FDBF07600)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xv3_ligand_1_3.mol2 | 4xv3 | 0.6 | -7.10 | c1cccc(c1F)NS(=O)(=O)NC | 13 |
Structure and binding mode of 4xv3_ligand_1_3.mol2(FDBF07600)
Important binding residues for 4xv3_ligand_1_3.mol2(FDBF07600)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xv3 | VAL471 | -0.61 | 0.23 | -0.38 | -0.26 | -0.64 |
| 4xv3 | LEU505 | -0.57 | -0.07 | -0.64 | 0.13 | -0.51 |
| 4xv3 | LEU514 | -1.25 | -0.09 | -1.34 | 0.23 | -1.12 |
| 4xv3 | PHE516 | -0.50 | 0.49 | -0.01 | -0.30 | -0.31 |
| 4xv3 | ILE527 | -1.08 | -0.29 | -1.37 | 0.21 | -1.16 |
| 4xv3 | THR529 | -1.22 | 0.03 | -1.19 | 0.53 | -0.65 |
| 4xv3 | PHE595 | -0.97 | -1.28 | -2.25 | 0.87 | -1.38 |
| 4xv3 | GLY596 | -0.53 | 2.30 | 1.77 | -2.56 | -0.79 |
