Binding information for 1npa_ligand_frag_2.mol2(FDBF07103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1npa_ligand_frag_2.mol2 | 1npa | 0.714286 | -5.34 | C1=CN=CC1=O | 6 |
Structure and binding mode of 1npa_ligand_frag_2.mol2(FDBF07103)
Important binding residues for 1npa_ligand_frag_2.mol2(FDBF07103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1npa | GLY27 | -0.55 | -0.45 | -1 | 0.39 | -0.61 |
| 1npa | GLY49 | 0.04 | -1.30 | -1.26 | 0.87 | -0.39 |
| 1npa | ILE50 | -0.52 | -0.37 | -0.89 | 0.18 | -0.71 |
| 1npa | ILE50 | -0.39 | -0.47 | -0.86 | 0.37 | -0.49 |
