Binding information for 4wcu_ligand_3_101.mol2(FDBF00296)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wcu_ligand_3_101.mol2 | 4wcu | 1 | -6.62 | c1(cc(ccc1)OC)OC | 10 |
Structure and binding mode of 4wcu_ligand_3_101.mol2(FDBF00296)
Important binding residues for 4wcu_ligand_3_101.mol2(FDBF00296)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wcu | ASN321 | -0.77 | -0.64 | -1.41 | 1.06 | -0.36 |
| 4wcu | TYR329 | -0.45 | -0.21 | -0.66 | 0.30 | -0.35 |
| 4wcu | TRP332 | -0.64 | 0.50 | -0.14 | -0.19 | -0.34 |
| 4wcu | THR333 | -0.81 | -0.29 | -1.1 | 0.12 | -0.98 |
| 4wcu | ILE336 | -1.55 | -0.29 | -1.84 | -0.17 | -2.01 |
| 4wcu | PHE340 | -0.80 | 0.48 | -0.32 | -0.15 | -0.48 |
| 4wcu | GLN369 | -0.56 | -1.95 | -2.51 | 1.10 | -1.40 |
| 4wcu | PHE372 | -2.37 | 0.42 | -1.95 | 0.38 | -1.56 |
