Binding information for 2x95_ligand_3_5.mol2(FDBF01687)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2x95_ligand_3_5.mol2 | 2x95 | 1 | -6.12 | C[C@H]([NH2+]CC)C(=O)O | 8 |
Structure and binding mode of 2x95_ligand_3_5.mol2(FDBF01687)
Important binding residues for 2x95_ligand_3_5.mol2(FDBF01687)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2x95 | ALA338 | -0.50 | -5.74 | -6.24 | 3.60 | -2.64 |
| 2x95 | SER339 | -0.70 | -0.75 | -1.45 | 0.64 | -0.81 |
| 2x95 | HIS367 | -1.08 | -0.08 | -1.16 | 0.80 | -0.35 |
| 2x95 | HIS371 | -0.74 | 0.86 | 0.12 | -0.68 | -0.56 |
| 2x95 | GLU395 | -0.54 | 17.15 | 16.61 | -19.57 | -2.96 |
| 2x95 | TYR507 | -0.74 | -1.38 | -2.12 | 1.68 | -0.44 |
