Binding information for 2brp_ligand_6_165.mol2(FDBF02169)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2brp_ligand_6_165.mol2 | 2brp | 0.942857 | -7.45 | CCC[N@@H+]1[C@@H](C[C@H]2CC[C@H](C[C@H]12)O)[C@H]1CC[C@@H](CC1)O | 20 |
Structure and binding mode of 2brp_ligand_6_165.mol2(FDBF02169)
Important binding residues for 2brp_ligand_6_165.mol2(FDBF02169)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2brp | TRP291 | -1.33 | -0.59 | -1.92 | 1.56 | -0.36 |
| 2brp | TRP292 | -2.61 | 0.12 | -2.49 | 0.45 | -2.04 |
| 2brp | MET579 | -1.08 | -0.95 | -2.03 | 1.35 | -0.68 |
