Binding information for 4mbc_ligand_1_0.mol2(FDBF00022)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mbc_ligand_1_0.mol2 | 4mbc | 1 | -5.89 | C=CC | 3 |
Structure and binding mode of 4mbc_ligand_1_0.mol2(FDBF00022)
Important binding residues for 4mbc_ligand_1_0.mol2(FDBF00022)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mbc | ASN51 | -0.49 | 0.12 | -0.37 | -0.12 | -0.50 |
| 4mbc | ALA52 | -0.56 | -0.08 | -0.64 | -0.02 | -0.66 |
| 4mbc | VAL76 | -0.30 | -0.24 | -0.54 | 0.06 | -0.48 |
| 4mbc | GLN77 | -0.39 | 0.08 | -0.31 | -0.07 | -0.39 |
| 4mbc | THR172 | -0.67 | -0.23 | -0.9 | 0.33 | -0.57 |
| 4mbc | LYS173 | -0.40 | 0.04 | -0.36 | 0.02 | -0.33 |
| 4mbc | VAL174 | -0.81 | 0.00 | -0.81 | 0.02 | -0.79 |
