Binding information for 4bkt_ligand_frag_0.mol2(FDBF00552)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bkt_ligand_frag_0.mol2 | 4bkt | 0.777778 | -5.55 | Cc1nocc1 | 6 |
Structure and binding mode of 4bkt_ligand_frag_0.mol2(FDBF00552)
Important binding residues for 4bkt_ligand_frag_0.mol2(FDBF00552)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bkt | ASN67 | -0.44 | -1.40 | -1.84 | 1.45 | -0.39 |
| 4bkt | ARG69 | -0.61 | -1.08 | -1.69 | 1.24 | -0.45 |
| 4bkt | PHE91 | -0.37 | 0.14 | -0.23 | -0.17 | -0.39 |
| 4bkt | TYR112 | -1.81 | 0.26 | -1.55 | 0.36 | -1.19 |
