Binding information for 2buc_ligand_1_3.mol2(FDBF02355)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2buc_ligand_1_3.mol2 | 2buc | 0.804598 | -6.81 | CC(=O)N1Cc2ccccc2CC1 | 13 |
Structure and binding mode of 2buc_ligand_1_3.mol2(FDBF02355)
Important binding residues for 2buc_ligand_1_3.mol2(FDBF02355)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2buc | ARG125 | -0.36 | 2.06 | 1.7 | -2.08 | -0.38 |
| 2buc | VAL207 | -0.55 | -0.41 | -0.96 | 0.62 | -0.34 |
| 2buc | PHE208 | -0.29 | 0.04 | -0.25 | -0.10 | -0.35 |
| 2buc | PHE357 | -2.73 | -0.22 | -2.95 | 0.85 | -2.10 |
| 2buc | TYR666 | -0.62 | 0.15 | -0.47 | -0.02 | -0.48 |
