Binding information for 4wx4_ligand_4_38.mol2(FDBF07586)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wx4_ligand_4_38.mol2 | 4wx4 | 0.830508 | -6.51 | O(C)c1c(C=O)cc(cc1)C(=O)NC | 14 |
Structure and binding mode of 4wx4_ligand_4_38.mol2(FDBF07586)
Important binding residues for 4wx4_ligand_4_38.mol2(FDBF07586)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wx4 | GLY2 | -0.65 | -0.67 | -1.32 | 1.00 | -0.31 |
| 4wx4 | SER3 | -1.25 | 0.00 | -1.25 | 0.77 | -0.47 |
| 4wx4 | SER4 | -1.84 | -1.64 | -3.48 | 1.17 | -2.31 |
| 4wx4 | GLU5 | -1.03 | 1.93 | 0.9 | -2.09 | -1.19 |
| 4wx4 | ASN44 | 0.19 | -3.50 | -3.31 | 1.18 | -2.13 |
| 4wx4 | GLY52 | -0.30 | -2.09 | -2.39 | 1.36 | -1.03 |
| 4wx4 | VAL53 | -0.82 | -0.71 | -1.53 | 1.08 | -0.45 |
| 4wx4 | HIS54 | -0.48 | 0.17 | -0.31 | -0.09 | -0.40 |
| 4wx4 | TRP55 | -2.21 | 0.94 | -1.27 | -0.30 | -1.58 |
