Binding information for 4wkc_ligand_4_20.mol2(FDBF01022)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wkc_ligand_4_20.mol2 | 4wkc | 0.923077 | -6.13 | C(CSC)CC | 6 |
Structure and binding mode of 4wkc_ligand_4_20.mol2(FDBF01022)
Important binding residues for 4wkc_ligand_4_20.mol2(FDBF01022)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wkc | MET9 | -0.83 | -0.24 | -1.07 | 0.42 | -0.65 |
| 4wkc | ILE50 | -0.69 | -0.17 | -0.86 | -0.06 | -0.92 |
| 4wkc | PHE151 | -1.00 | -0.14 | -1.14 | 0.28 | -0.85 |
| 4wkc | PHE207 | -1.15 | -0.10 | -1.25 | 0.32 | -0.93 |
