Binding information for 2brp_ligand_5_385.mol2(FDBF02169)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2brp_ligand_5_385.mol2 | 2brp | 0.942857 | -7.43 | O[C@@H]1CC[C@@H]2C[C@H]([N@@H+](CCC)[C@H]2C1)C1CCCCC1 | 19 |
Structure and binding mode of 2brp_ligand_5_385.mol2(FDBF02169)
Important binding residues for 2brp_ligand_5_385.mol2(FDBF02169)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2brp | TRP291 | -1.27 | -0.89 | -2.16 | 1.75 | -0.41 |
| 2brp | TRP292 | -2.61 | -0.00 | -2.61 | 0.56 | -2.05 |
| 2brp | MET579 | -1.07 | -0.70 | -1.77 | 1.11 | -0.65 |
