Binding information for 4hby_ligand_frag_0.mol2(FDBF05021)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hby_ligand_frag_0.mol2 | 4hby | 0.555556 | -6.78 | c1ccc2CN(C(=O)Nc2c1)C | 12 |
Structure and binding mode of 4hby_ligand_frag_0.mol2(FDBF05021)
Important binding residues for 4hby_ligand_frag_0.mol2(FDBF05021)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hby | PRO82 | -0.94 | -0.55 | -1.49 | 1.04 | -0.45 |
| 4hby | PHE83 | -0.77 | -0.26 | -1.03 | 0.41 | -0.62 |
| 4hby | VAL87 | -1.00 | 0.05 | -0.95 | -0.24 | -1.19 |
| 4hby | LEU92 | -0.98 | -0.15 | -1.13 | 0.04 | -1.09 |
| 4hby | LEU94 | -1.15 | 0.10 | -1.05 | -0.04 | -1.09 |
| 4hby | CYS136 | -0.76 | 0.36 | -0.4 | -0.41 | -0.81 |
| 4hby | ASN140 | -0.40 | -5.80 | -6.2 | 3.22 | -2.98 |
| 4hby | ILE146 | -2.18 | -0.09 | -2.27 | -0.12 | -2.39 |
