Binding information for 2rgp_ligand_frag_0.mol2(FDBF00378)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2rgp_ligand_frag_0.mol2 | 2rgp | 1 | -6.79 | c1ccccc1F | 7 |
Structure and binding mode of 2rgp_ligand_frag_0.mol2(FDBF00378)
Important binding residues for 2rgp_ligand_frag_0.mol2(FDBF00378)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2rgp | MET766 | -1.17 | 0.06 | -1.11 | 0.15 | -0.96 |
| 2rgp | CYS775 | -0.64 | -1.36 | -2 | 1.38 | -0.62 |
| 2rgp | ARG776 | -0.55 | -0.55 | -1.1 | 0.53 | -0.57 |
| 2rgp | LEU777 | -1.08 | 0.16 | -0.92 | -0.09 | -1.01 |
| 2rgp | THR854 | -0.94 | 0.08 | -0.86 | 0.46 | -0.40 |
| 2rgp | ASP855 | -1.10 | -1.26 | -2.36 | 1.47 | -0.89 |
| 2rgp | PHE856 | -1.44 | -1.08 | -2.52 | 1.51 | -1.01 |
