Binding information for 4jxw_ligand_1_3.mol2(FDBF06441)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jxw_ligand_1_3.mol2 | 4jxw | 0.416667 | -5.48 | CN[S](O)O | 5 |
Structure and binding mode of 4jxw_ligand_1_3.mol2(FDBF06441)
Important binding residues for 4jxw_ligand_1_3.mol2(FDBF06441)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jxw | SER64 | 0.10 | 0.68 | 0.78 | -1.27 | -0.49 |
| 4jxw | ASN152 | 0.42 | -4.53 | -4.11 | 3.48 | -0.64 |
| 4jxw | ASP217 | -0.03 | -31.62 | -31.65 | 31.32 | -0.34 |
| 4jxw | TYR221 | -1.08 | -1.18 | -2.26 | 0.97 | -1.29 |
| 4jxw | ALA318 | -0.17 | -3.84 | -4.01 | 3.48 | -0.52 |
