Binding information for 3m6r_ligand_2_0.mol2(FDBF00165)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3m6r_ligand_2_0.mol2 | 3m6r | 0.642857 | -6.40 | C(C(=O)NO)C | 6 |
Structure and binding mode of 3m6r_ligand_2_0.mol2(FDBF00165)
Important binding residues for 3m6r_ligand_2_0.mol2(FDBF00165)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3m6r | GLY43 | -0.68 | 0.31 | -0.37 | 0.06 | -0.31 |
| 3m6r | LEU44 | -0.77 | -0.13 | -0.9 | 0.03 | -0.88 |
| 3m6r | SER45 | -0.29 | -0.29 | -0.58 | 0.25 | -0.34 |
| 3m6r | CYS91 | -0.96 | -0.55 | -1.51 | -0.02 | -1.54 |
| 3m6r | HIS133 | -1.23 | 0.22 | -1.01 | 0.53 | -0.48 |
| 3m6r | GLU134 | 2.91 | -18.54 | -15.63 | 14.07 | -1.56 |
