Binding information for 3m6q_ligand_4_123.mol2(FDBF00031)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3m6q_ligand_4_123.mol2 | 3m6q | 1 | -6.24 | CNC(=O)C(C)C | 7 |
Structure and binding mode of 3m6q_ligand_4_123.mol2(FDBF00031)
Important binding residues for 3m6q_ligand_4_123.mol2(FDBF00031)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3m6q | GLN41 | -0.21 | -3.66 | -3.87 | 3.53 | -0.34 |
| 3m6q | ILE42 | -1.11 | -2.41 | -3.52 | 1.04 | -2.47 |
| 3m6q | GLY90 | -0.78 | -1.16 | -1.94 | 1.11 | -0.83 |
