Binding information for 1n46_ligand_frag_0.mol2(FDBF02596)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1n46_ligand_frag_0.mol2 | 1n46 | 0.266667 | -6.29 | O=C1NC(=O)CNN1 | 8 |
Structure and binding mode of 1n46_ligand_frag_0.mol2(FDBF02596)
Important binding residues for 1n46_ligand_frag_0.mol2(FDBF02596)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1n46 | ASN233 | -0.26 | 0.21 | -0.05 | -0.65 | -0.70 |
| 1n46 | MET313 | -0.85 | 0.00 | -0.85 | 0.21 | -0.64 |
| 1n46 | ARG316 | -0.99 | -5.54 | -6.53 | 6.04 | -0.49 |
| 1n46 | ALA317 | -0.65 | 0.09 | -0.56 | -0.20 | -0.76 |
| 1n46 | LEU330 | -0.74 | -0.75 | -1.49 | 1.19 | -0.31 |
