Binding information for 1bmm_ligand_4_175.mol2(FDBF00857)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1bmm_ligand_4_175.mol2 | 1bmm | 0.941176 | -6.48 | CC(=O)N1CCC[C@H]1CNC(=O)C | 13 |
Structure and binding mode of 1bmm_ligand_4_175.mol2(FDBF00857)
Important binding residues for 1bmm_ligand_4_175.mol2(FDBF00857)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1bmm | HIS57 | -1.35 | 0.23 | -1.12 | 0.45 | -0.67 |
| 1bmm | LEU99 | -0.69 | 0.06 | -0.63 | -0.08 | -0.71 |
| 1bmm | CYS191 | -0.32 | -0.03 | -0.35 | -0.06 | -0.40 |
| 1bmm | SER214 | -0.81 | -1.80 | -2.61 | 2.16 | -0.45 |
| 1bmm | TRP215 | -1.73 | -1.05 | -2.78 | 1.09 | -1.69 |
| 1bmm | GLY216 | -0.97 | -0.29 | -1.26 | 0.40 | -0.85 |
