Binding information for 1npv_ligand_frag_4.mol2(FDBF07103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1npv_ligand_frag_4.mol2 | 1npv | 0.714286 | -5.35 | C1=NC=CC1=O | 6 |
Structure and binding mode of 1npv_ligand_frag_4.mol2(FDBF07103)
Important binding residues for 1npv_ligand_frag_4.mol2(FDBF07103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1npv | GLY49 | -0.21 | -0.86 | -1.07 | 0.65 | -0.42 |
| 1npv | ILE50 | -0.27 | -0.09 | -0.36 | 0.04 | -0.33 |
| 1npv | ILE250 | -0.48 | -0.43 | -0.91 | 0.34 | -0.58 |
