Binding information for 4wvl_ligand_2_1.mol2(FDBF06333)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wvl_ligand_2_1.mol2 | 4wvl | 1 | -6.75 | O=C(Nc1ccccc1)NC | 11 |
Structure and binding mode of 4wvl_ligand_2_1.mol2(FDBF06333)
Important binding residues for 4wvl_ligand_2_1.mol2(FDBF06333)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wvl | VAL144 | -0.55 | -0.17 | -0.72 | 0.04 | -0.68 |
| 4wvl | SER164 | -0.79 | 0.42 | -0.37 | 0.02 | -0.36 |
| 4wvl | GLY165 | -0.33 | -0.17 | -0.5 | 0.19 | -0.31 |
| 4wvl | VAL169 | -1.43 | 0.26 | -1.17 | -0.51 | -1.68 |
| 4wvl | PHE239 | -0.87 | -0.15 | -1.02 | 0.60 | -0.42 |
| 4wvl | VAL240 | -0.85 | -0.11 | -0.96 | 0.01 | -0.95 |
| 4wvl | ASN241 | -1.68 | -1.65 | -3.33 | 1.53 | -1.80 |
| 4wvl | VAL267 | -0.20 | -0.26 | -0.46 | 0.10 | -0.36 |
