Binding information for 2buc_ligand_3_6.mol2(FDBF03198)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2buc_ligand_3_6.mol2 | 2buc | 0.69697 | -7.36 | C[C@@H]([NH3+])CC(=O)N1Cc2ccccc2CC1 | 16 |
Structure and binding mode of 2buc_ligand_3_6.mol2(FDBF03198)
Important binding residues for 2buc_ligand_3_6.mol2(FDBF03198)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2buc | GLU205 | -0.94 | -45.66 | -46.6 | 42.49 | -4.11 |
| 2buc | GLU206 | 1.23 | -59.12 | -57.89 | 53.83 | -4.06 |
| 2buc | VAL207 | -0.56 | -1.06 | -1.62 | 1.21 | -0.41 |
| 2buc | PHE208 | -0.30 | 0.29 | -0.01 | -0.32 | -0.33 |
| 2buc | PHE357 | -2.80 | -0.33 | -3.13 | 0.84 | -2.29 |
| 2buc | TYR662 | 0.62 | 11.10 | 11.72 | -14.11 | -2.39 |
| 2buc | ASP663 | -0.11 | -47.03 | -47.14 | 46.80 | -0.33 |
| 2buc | TYR666 | -1.30 | 0.52 | -0.78 | -0.76 | -1.54 |
| 2buc | ASP708 | -0.01 | -29.28 | -29.29 | 28.95 | -0.34 |
