Binding information for 4bdb_ligand_frag_0.mol2(FDBF00163)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bdb_ligand_frag_0.mol2 | 4bdb | 0.6 | -5.50 | C([NH2+]O)C | 4 |
Structure and binding mode of 4bdb_ligand_frag_0.mol2(FDBF00163)
Important binding residues for 4bdb_ligand_frag_0.mol2(FDBF00163)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bdb | VAL234 | -0.55 | 0.02 | -0.53 | -0.14 | -0.68 |
| 4bdb | ALA247 | -0.40 | 0.05 | -0.35 | -0.08 | -0.43 |
| 4bdb | ILE286 | -0.52 | -1.05 | -1.57 | 1.05 | -0.52 |
| 4bdb | LEU301 | -0.53 | -0.22 | -0.75 | 0.13 | -0.62 |
| 4bdb | LEU354 | -0.42 | 0.04 | -0.38 | -0.09 | -0.48 |
