Binding information for 2r3y_ligand_4_559.mol2(FDBF02364)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2r3y_ligand_4_559.mol2 | 2r3y | 1 | -6.28 | C(CNC(=O)C)[C@H]1C[NH2+][C@@H]2[C@H]1CCCC2 | 15 |
Structure and binding mode of 2r3y_ligand_4_559.mol2(FDBF02364)
Important binding residues for 2r3y_ligand_4_559.mol2(FDBF02364)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2r3y | LEU124 | -0.93 | -0.12 | -1.05 | 0.14 | -0.91 |
| 2r3y | THR184 | -1.30 | -1.12 | -2.42 | 1.38 | -1.04 |
| 2r3y | GLY262 | -0.53 | -1.79 | -2.32 | 1.15 | -1.18 |
