Binding information for 3m6r_ligand_4_123.mol2(FDBF00031)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3m6r_ligand_4_123.mol2 | 3m6r | 1 | -6.25 | CC(C)C(=O)NC | 7 |
Structure and binding mode of 3m6r_ligand_4_123.mol2(FDBF00031)
Important binding residues for 3m6r_ligand_4_123.mol2(FDBF00031)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3m6r | MET41 | -0.94 | -1.51 | -2.45 | 1.21 | -1.24 |
| 3m6r | ILE42 | -1.04 | -2.77 | -3.81 | 1.24 | -2.57 |
| 3m6r | GLY43 | -0.72 | 0.12 | -0.6 | 0.13 | -0.47 |
| 3m6r | GLY90 | -0.99 | -0.80 | -1.79 | 1.21 | -0.58 |
