Binding information for 1q9m_ligand_frag_1.mol2(FDBF00013)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q9m_ligand_frag_1.mol2 | 1q9m | 1 | -5.47 | C1=CC(=O)N=C1 | 6 |
Structure and binding mode of 1q9m_ligand_frag_1.mol2(FDBF00013)
Important binding residues for 1q9m_ligand_frag_1.mol2(FDBF00013)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1q9m | TYR159 | -0.44 | 0.09 | -0.35 | -0.11 | -0.46 |
| 1q9m | MET273 | -0.48 | 0.61 | 0.13 | -0.59 | -0.46 |
| 1q9m | LEU319 | -0.35 | 0.10 | -0.25 | -0.13 | -0.38 |
| 1q9m | ILE336 | -0.58 | 0.29 | -0.29 | -0.35 | -0.65 |
| 1q9m | PHE340 | -0.49 | 0.30 | -0.19 | -0.30 | -0.48 |
| 1q9m | PHE372 | -0.38 | 0.06 | -0.32 | -0.06 | -0.37 |
