Binding information for 1bma_ligand_3_219.mol2(FDBF05633)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1bma_ligand_3_219.mol2 | 1bma | 0.661017 | -6.87 | C(=O)(Nc1ccc(C(C)C)cc1)C | 13 |
Structure and binding mode of 1bma_ligand_3_219.mol2(FDBF05633)
Important binding residues for 1bma_ligand_3_219.mol2(FDBF05633)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1bma | VAL103 | -0.96 | -0.09 | -1.05 | -0.05 | -1.10 |
| 1bma | THR182 | -0.65 | 0.10 | -0.55 | 0.14 | -0.41 |
| 1bma | PHE223 | -1.66 | 0.80 | -0.86 | -0.20 | -1.06 |
| 1bma | VAL224 | -0.20 | -3.04 | -3.24 | 2.01 | -1.23 |
| 1bma | ARG226 | -1.34 | -1.38 | -2.72 | 1.30 | -1.42 |
