Binding information for 2x95_ligand_3_0.mol2(FDBF01686)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2x95_ligand_3_0.mol2 | 2x95 | 1 | -6.10 | [NH2+]([C@H](C(=O)O)CC)C | 8 |
Structure and binding mode of 2x95_ligand_3_0.mol2(FDBF01686)
Important binding residues for 2x95_ligand_3_0.mol2(FDBF01686)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2x95 | ALA338 | -0.41 | -5.50 | -5.91 | 3.62 | -2.30 |
| 2x95 | SER339 | -0.74 | -0.86 | -1.6 | 0.73 | -0.87 |
| 2x95 | HIS371 | -0.76 | 0.88 | 0.12 | -0.66 | -0.54 |
| 2x95 | GLU395 | -0.57 | 16.93 | 16.36 | -19.33 | -2.97 |
| 2x95 | TYR496 | -0.39 | -0.05 | -0.44 | 0.11 | -0.32 |
| 2x95 | VAL502 | -0.36 | -0.07 | -0.43 | 0.09 | -0.33 |
| 2x95 | TYR507 | -0.89 | -1.36 | -2.25 | 1.79 | -0.46 |
