Binding information for 2a4r_ligand_2_0.mol2(FDBF00808)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2a4r_ligand_2_0.mol2 | 2a4r | 1 | -5.45 | C(OC(=O)N)C(C)C | 8 |
Structure and binding mode of 2a4r_ligand_2_0.mol2(FDBF00808)
Important binding residues for 2a4r_ligand_2_0.mol2(FDBF00808)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2a4r | ALA156 | -1.12 | 0.02 | -1.1 | 0.07 | -1.03 |
| 2a4r | ALA157 | -0.86 | -1.95 | -2.81 | 1.88 | -0.92 |
| 2a4r | VAL158 | -0.29 | -0.02 | -0.31 | -0.01 | -0.31 |
| 2a4r | ASP168 | -0.93 | -0.42 | -1.35 | 0.83 | -0.52 |
