Binding information for 1w22_ligand_1_3.mol2(FDBF00161)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1w22_ligand_1_3.mol2 | 1w22 | 0.75 | -7.36 | c1ccc(cc1)C(=O)NO | 10 |
Structure and binding mode of 1w22_ligand_1_3.mol2(FDBF00161)
Important binding residues for 1w22_ligand_1_3.mol2(FDBF00161)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1w22 | GLY151 | -0.56 | -0.34 | -0.9 | 0.45 | -0.45 |
| 1w22 | PHE152 | -1.35 | 0.13 | -1.22 | 0.24 | -0.98 |
| 1w22 | ASP178 | 1.42 | 7.57 | 8.99 | -10.79 | -1.80 |
| 1w22 | HIS180 | -2.21 | 2.43 | 0.22 | -4.82 | -4.60 |
| 1w22 | PHE208 | -1.14 | 0.04 | -1.1 | 0.05 | -1.05 |
| 1w22 | ASP267 | -0.41 | 12.70 | 12.29 | -17.16 | -4.87 |
| 1w22 | MET274 | -0.34 | 1.32 | 0.98 | -1.35 | -0.37 |
