Binding information for 2e2r_ligand_1_1.mol2(FDBF04962)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2e2r_ligand_1_1.mol2 | 2e2r | 0.757576 | -7.62 | c1(ccc(cc1)O)C(C)C | 10 |
Structure and binding mode of 2e2r_ligand_1_1.mol2(FDBF04962)
Important binding residues for 2e2r_ligand_1_1.mol2(FDBF04962)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2e2r | LEU268 | -0.75 | 0.02 | -0.73 | 0.12 | -0.61 |
| 2e2r | ALA272 | -0.44 | 0.06 | -0.38 | -0.13 | -0.50 |
| 2e2r | MET306 | -0.61 | -0.20 | -0.81 | 0.35 | -0.46 |
| 2e2r | LEU309 | -0.56 | 0.01 | -0.55 | -0.16 | -0.70 |
| 2e2r | ILE310 | -0.56 | -0.05 | -0.61 | -0.01 | -0.61 |
| 2e2r | LEU342 | -0.83 | -0.13 | -0.96 | 0.21 | -0.75 |
| 2e2r | LEU345 | -0.72 | -0.41 | -1.13 | -0.06 | -1.18 |
| 2e2r | ASN346 | -0.33 | -4.27 | -4.6 | 2.63 | -1.96 |
| 2e2r | ILE349 | -0.68 | 0.05 | -0.63 | -0.15 | -0.78 |
| 2e2r | ALA431 | -0.50 | 0.10 | -0.4 | -0.15 | -0.55 |
| 2e2r | PHE435 | -1.80 | 0.29 | -1.51 | 0.52 | -0.99 |
