Binding information for 2x95_ligand_2_0.mol2(FDBF01685)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2x95_ligand_2_0.mol2 | 2x95 | 1 | -5.88 | [NH2+]([C@H](C(=O)O)C)C | 7 |
Structure and binding mode of 2x95_ligand_2_0.mol2(FDBF01685)
Important binding residues for 2x95_ligand_2_0.mol2(FDBF01685)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2x95 | ALA338 | -0.31 | -5.85 | -6.16 | 3.80 | -2.36 |
| 2x95 | SER339 | -0.66 | -0.73 | -1.39 | 0.62 | -0.77 |
| 2x95 | HIS367 | -0.97 | -0.04 | -1.01 | 0.70 | -0.31 |
| 2x95 | HIS371 | -0.73 | 0.84 | 0.11 | -0.68 | -0.57 |
| 2x95 | GLU395 | -0.54 | 16.91 | 16.37 | -19.25 | -2.87 |
| 2x95 | TYR507 | -0.72 | -1.44 | -2.16 | 1.78 | -0.38 |
