Binding information for 1qhr_ligand_frag_4.mol2(FDBF00001)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qhr_ligand_frag_4.mol2 | 1qhr | 1 | -5.43 | C(=N)N | 3 |
Structure and binding mode of 1qhr_ligand_frag_4.mol2(FDBF00001)
Important binding residues for 1qhr_ligand_frag_4.mol2(FDBF00001)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qhr | TRP148 | -0.29 | 0.88 | 0.59 | -1.00 | -0.41 |
| 1qhr | ASP189 | 0.14 | -9.29 | -9.15 | 8.16 | -1.00 |
| 1qhr | ALA190 | -0.77 | 0.21 | -0.56 | 0.08 | -0.48 |
| 1qhr | CYS191 | -0.29 | -0.37 | -0.66 | 0.27 | -0.39 |
| 1qhr | TRP215 | -0.44 | -0.67 | -1.11 | 0.76 | -0.36 |
| 1qhr | GLY216 | -0.54 | -0.80 | -1.34 | 0.26 | -1.08 |
