Binding information for 2x95_ligand_2_6.mol2(FDBF00450)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2x95_ligand_2_6.mol2 | 2x95 | 1 | -5.76 | [NH2+](CC(=O)O)CC | 7 |
Structure and binding mode of 2x95_ligand_2_6.mol2(FDBF00450)
Important binding residues for 2x95_ligand_2_6.mol2(FDBF00450)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2x95 | ALA338 | -0.36 | -5.90 | -6.26 | 3.52 | -2.73 |
| 2x95 | SER339 | -0.43 | -0.85 | -1.28 | 0.61 | -0.67 |
| 2x95 | HIS367 | -1.05 | -0.06 | -1.11 | 0.74 | -0.37 |
| 2x95 | HIS371 | -0.70 | 0.87 | 0.17 | -0.76 | -0.60 |
| 2x95 | GLU395 | -0.51 | 17.05 | 16.54 | -19.20 | -2.67 |
| 2x95 | TYR507 | -0.63 | -1.46 | -2.09 | 1.77 | -0.32 |
