Binding information for 4wvl_ligand_4_91.mol2(FDBF04262)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wvl_ligand_4_91.mol2 | 4wvl | 0.43956 | -6.95 | O=C(Nc1ccccc1)NCCC | 13 |
Structure and binding mode of 4wvl_ligand_4_91.mol2(FDBF04262)
Important binding residues for 4wvl_ligand_4_91.mol2(FDBF04262)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wvl | VAL144 | -0.55 | -0.16 | -0.71 | 0.03 | -0.69 |
| 4wvl | SER164 | -1.09 | 0.27 | -0.82 | 0.15 | -0.68 |
| 4wvl | GLY165 | -0.54 | -0.14 | -0.68 | 0.24 | -0.44 |
| 4wvl | VAL169 | -1.48 | 0.26 | -1.22 | -0.54 | -1.76 |
| 4wvl | PHE239 | -0.88 | -0.15 | -1.03 | 0.60 | -0.43 |
| 4wvl | VAL240 | -0.87 | -0.11 | -0.98 | -0.02 | -1.01 |
| 4wvl | ASN241 | -1.92 | -1.64 | -3.56 | 1.64 | -1.92 |
| 4wvl | VAL267 | -0.20 | -0.26 | -0.46 | 0.09 | -0.37 |
