Binding information for 1ur9_ligand_1_6.mol2(FDBF05801)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ur9_ligand_1_6.mol2 | 1ur9 | 0.935484 | -6.51 | c1(ccccc1)NC(=O)O | 10 |
Structure and binding mode of 1ur9_ligand_1_6.mol2(FDBF05801)
Important binding residues for 1ur9_ligand_1_6.mol2(FDBF05801)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ur9 | TRP97 | -1.22 | -0.20 | -1.42 | 0.80 | -0.62 |
| 1ur9 | ASN142 | -0.05 | -0.20 | -0.25 | -0.06 | -0.31 |
| 1ur9 | TYR214 | -0.35 | -0.80 | -1.15 | 0.81 | -0.34 |
| 1ur9 | TRP220 | -0.90 | -13.47 | -14.37 | 13.86 | -0.51 |
| 1ur9 | ARG294 | -0.13 | -9.03 | -9.16 | 8.84 | -0.32 |
