Binding information for 2r2w_ligand_2_3.mol2(FDBF00737)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2r2w_ligand_2_3.mol2 | 2r2w | 1 | -6.48 | c1ccc(cc1)CC=O | 9 |
Structure and binding mode of 2r2w_ligand_2_3.mol2(FDBF00737)
Important binding residues for 2r2w_ligand_2_3.mol2(FDBF00737)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2r2w | CYS191 | -1.28 | 0.61 | -0.67 | -0.37 | -1.04 |
| 2r2w | GLN192 | -1.08 | -1.32 | -2.4 | 1.96 | -0.44 |
| 2r2w | GLY193 | -0.26 | -2.11 | -2.37 | 1.36 | -1.01 |
| 2r2w | ASP194 | -0.54 | 1.14 | 0.6 | -0.99 | -0.39 |
| 2r2w | VAL213 | -0.72 | 0.09 | -0.63 | -0.14 | -0.77 |
| 2r2w | SER214 | -0.74 | -0.53 | -1.27 | 0.73 | -0.54 |
| 2r2w | TRP215 | -1.22 | -1.15 | -2.37 | 0.84 | -1.52 |
