Binding information for 2e2r_ligand_1_0.mol2(FDBF04962)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2e2r_ligand_1_0.mol2 | 2e2r | 0.757576 | -7.73 | C(C)(C)c1ccc(cc1)O | 10 |
Structure and binding mode of 2e2r_ligand_1_0.mol2(FDBF04962)
Important binding residues for 2e2r_ligand_1_0.mol2(FDBF04962)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2e2r | LEU268 | -0.64 | -0.68 | -1.32 | 0.77 | -0.54 |
| 2e2r | CYS269 | -0.54 | -0.07 | -0.61 | 0.24 | -0.37 |
| 2e2r | LEU271 | -0.83 | 0.15 | -0.68 | -0.29 | -0.97 |
| 2e2r | ALA272 | -0.74 | -0.01 | -0.75 | -0.15 | -0.90 |
| 2e2r | GLU275 | 1.55 | -11.32 | -9.77 | 9.01 | -0.76 |
| 2e2r | LEU309 | -1.92 | 0.20 | -1.72 | -0.34 | -2.05 |
| 2e2r | ILE310 | -0.66 | 0.19 | -0.47 | -0.10 | -0.56 |
| 2e2r | VAL313 | -0.71 | -0.18 | -0.89 | -0.11 | -1.00 |
| 2e2r | ARG316 | -0.17 | -2.78 | -2.95 | 1.62 | -1.33 |
| 2e2r | TYR326 | -1.39 | -0.47 | -1.86 | 0.74 | -1.12 |
| 2e2r | PHE435 | -0.87 | -0.28 | -1.15 | 0.72 | -0.43 |
