Binding information for 4wcu_ligand_2_39.mol2(FDBF00297)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wcu_ligand_2_39.mol2 | 4wcu | 1 | -6.78 | O(C)c1ccccc1OC | 10 |
Structure and binding mode of 4wcu_ligand_2_39.mol2(FDBF00297)
Important binding residues for 4wcu_ligand_2_39.mol2(FDBF00297)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wcu | ASN321 | -0.78 | -0.76 | -1.54 | 1.15 | -0.39 |
| 4wcu | TYR329 | -0.47 | -0.39 | -0.86 | 0.48 | -0.38 |
| 4wcu | TRP332 | -0.66 | 0.33 | -0.33 | -0.04 | -0.36 |
| 4wcu | THR333 | -0.91 | -0.40 | -1.31 | 0.26 | -1.04 |
| 4wcu | ILE336 | -1.87 | -0.23 | -2.1 | -0.13 | -2.23 |
| 4wcu | MET337 | -0.48 | -0.28 | -0.76 | 0.28 | -0.47 |
| 4wcu | GLN369 | -0.86 | -2.06 | -2.92 | 0.90 | -2.01 |
| 4wcu | PHE372 | -2.18 | 0.48 | -1.7 | 0.45 | -1.25 |
