Binding information for 3dcv_ligand_frag_1.mol2(FDBF00415)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dcv_ligand_frag_1.mol2 | 3dcv | 1 | -6.88 | c1cc(c(cc1)O)C | 8 |
Structure and binding mode of 3dcv_ligand_frag_1.mol2(FDBF00415)
Important binding residues for 3dcv_ligand_frag_1.mol2(FDBF00415)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dcv | VAL52 | -0.66 | -0.16 | -0.82 | -0.10 | -0.92 |
| 3dcv | VAL64 | -0.12 | -0.32 | -0.44 | -0.05 | -0.49 |
| 3dcv | ALA65 | -0.83 | -0.13 | -0.96 | 0.05 | -0.91 |
| 3dcv | ILE104 | -0.56 | -0.74 | -1.3 | 0.81 | -0.49 |
| 3dcv | LEU120 | -0.61 | 0.09 | -0.52 | -0.13 | -0.65 |
| 3dcv | ARG122 | -0.89 | 1.15 | 0.26 | -0.71 | -0.46 |
| 3dcv | LEU174 | -1.08 | -0.03 | -1.11 | -0.12 | -1.23 |
| 3dcv | ILE185 | -0.94 | -0.02 | -0.96 | -0.12 | -1.07 |
