Binding information for 4dgn_ligand_frag_1.mol2(FDBF00203)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dgn_ligand_frag_1.mol2 | 4dgn | 1 | -6.81 | c1cc(c(cc1)O)O | 8 |
Structure and binding mode of 4dgn_ligand_frag_1.mol2(FDBF00203)
Important binding residues for 4dgn_ligand_frag_1.mol2(FDBF00203)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dgn | VAL53 | -0.71 | 0.02 | -0.69 | -0.19 | -0.88 |
| 4dgn | ILE66 | -0.62 | 0.01 | -0.61 | -0.15 | -0.76 |
| 4dgn | LYS68 | -0.85 | -10.70 | -11.55 | 6.03 | -5.52 |
| 4dgn | PHE113 | -1.51 | -0.37 | -1.88 | 0.54 | -1.34 |
| 4dgn | ILE174 | -1.80 | -0.59 | -2.39 | -0.34 | -2.73 |
| 4dgn | ASP175 | -1.20 | 1.43 | 0.23 | -1.90 | -1.67 |
