Binding information for 3m6p_ligand_4_123.mol2(FDBF00031)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3m6p_ligand_4_123.mol2 | 3m6p | 1 | -6.28 | CNC(=O)C(C)C | 7 |
Structure and binding mode of 3m6p_ligand_4_123.mol2(FDBF00031)
Important binding residues for 3m6p_ligand_4_123.mol2(FDBF00031)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3m6p | GLY41 | -0.45 | -2.54 | -2.99 | 1.14 | -1.84 |
| 3m6p | ILE42 | -0.83 | -2.96 | -3.79 | 1.29 | -2.50 |
| 3m6p | GLY90 | -0.85 | -1.57 | -2.42 | 1.48 | -0.94 |
| 3m6p | HIS133 | -0.85 | -0.18 | -1.03 | 0.06 | -0.97 |
