Binding information for 1ibc_ligand_frag_15.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ibc_ligand_frag_15.mol2 | 1ibc | 1 | -5.99 | CC(=O)O | 4 |
Structure and binding mode of 1ibc_ligand_frag_15.mol2(FDBF00004)
Important binding residues for 1ibc_ligand_frag_15.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ibc | ARG179 | 0.00 | -54.06 | -54.06 | 42.97 | -11.09 |
| 1ibc | MET235 | -0.10 | -2.36 | -2.46 | 1.86 | -0.60 |
| 1ibc | SER236 | -0.35 | 1.20 | 0.85 | -1.30 | -0.45 |
| 1ibc | GLN283 | -0.36 | -9.01 | -9.37 | 4.46 | -4.90 |
| 1ibc | ALA284 | -0.47 | -1.62 | -2.09 | 1.41 | -0.69 |
| 1ibc | ARG341 | 0.82 | -43.83 | -43.01 | 36.30 | -6.71 |
