Binding information for 2r4f_ligand_1_9.mol2(FDBF00149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2r4f_ligand_1_9.mol2 | 2r4f | 1 | -5.86 | C(C(=O)O)CO | 6 |
Structure and binding mode of 2r4f_ligand_1_9.mol2(FDBF00149)
Important binding residues for 2r4f_ligand_1_9.mol2(FDBF00149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2r4f | ARG590 | -0.75 | -42.42 | -43.17 | 37.62 | -5.55 |
| 2r4f | THR689 | -0.08 | -1.97 | -2.05 | 1.70 | -0.36 |
| 2r4f | ASP690 | -0.47 | 19.27 | 18.8 | -20.23 | -1.42 |
| 2r4f | LYS691 | -0.41 | -17.31 | -17.72 | 17.20 | -0.52 |
| 2r4f | LYS692 | -0.55 | -24.77 | -25.32 | 22.24 | -3.08 |
| 2r4f | LYS735 | 1.10 | -72.72 | -71.62 | 63.48 | -8.14 |
| 2r4f | ALA751 | -0.61 | 2.40 | 1.79 | -2.58 | -0.79 |
| 2r4f | LEU853 | -0.72 | -0.57 | -1.29 | 0.17 | -1.12 |
