Binding information for 2nyr_ligand_1_2.mol2(FDBF00497)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2nyr_ligand_1_2.mol2 | 2nyr | 0.8 | -6.83 | N(C=O)c1ccccc1C | 10 |
Structure and binding mode of 2nyr_ligand_1_2.mol2(FDBF00497)
Important binding residues for 2nyr_ligand_1_2.mol2(FDBF00497)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2nyr | MET259 | -1.46 | -0.34 | -1.8 | 0.66 | -1.14 |
| 2nyr | PHE223 | -1.51 | -1.55 | -3.06 | 1.12 | -1.94 |
| 2nyr | GLY224 | -0.62 | -2.16 | -2.78 | 1.63 | -1.16 |
| 2nyr | GLU225 | -0.78 | -1.07 | -1.85 | 1.44 | -0.40 |
| 2nyr | TYR255 | -2.29 | 0.04 | -2.25 | 0.30 | -1.94 |
