Binding information for 1ibc_ligand_3_13.mol2(FDBF02364)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ibc_ligand_3_13.mol2 | 1ibc | 1 | -6.62 | C(CNC(=O)C)[C@@H]1C[NH2+][C@H]2[C@@H]1CCCC2 | 15 |
Structure and binding mode of 1ibc_ligand_3_13.mol2(FDBF02364)
Important binding residues for 1ibc_ligand_3_13.mol2(FDBF02364)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ibc | ARG341 | -1.42 | -1.55 | -2.97 | 2.43 | -0.54 |
| 1ibc | PRO343 | -0.62 | -0.75 | -1.37 | 0.80 | -0.57 |
| 1ibc | MET345 | -0.53 | -0.34 | -0.87 | 0.42 | -0.44 |
| 1ibc | ARG383 | -1.95 | -1.52 | -3.47 | 1.75 | -1.72 |
