Binding information for 4i1r_ligand_1_1.mol2(FDBF07437)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4i1r_ligand_1_1.mol2 | 4i1r | 1 | -5.83 | C1CC[N@H+]([C@@H](C1)C)C | 8 |
Structure and binding mode of 4i1r_ligand_1_1.mol2(FDBF07437)
Important binding residues for 4i1r_ligand_1_1.mol2(FDBF07437)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4i1r | LEU400 | -0.63 | 2.06 | 1.43 | -1.86 | -0.43 |
| 4i1r | LEU401 | -1.10 | 0.82 | -0.28 | -0.80 | -1.08 |
