Binding information for 3d7k_ligand_frag_0.mol2(FDBF04868)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d7k_ligand_frag_0.mol2 | 3d7k | 0.333333 | -5.58 | P(O)O | 3 |
Structure and binding mode of 3d7k_ligand_frag_0.mol2(FDBF04868)
Important binding residues for 3d7k_ligand_frag_0.mol2(FDBF04868)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d7k | MET421 | -0.28 | -0.10 | -0.38 | 0.07 | -0.32 |
| 3d7k | GLY447 | -0.54 | -1.63 | -2.17 | 0.85 | -1.33 |
| 3d7k | ASP448 | -0.81 | 3.17 | 2.36 | -3.76 | -1.40 |
| 3d7k | SER450 | 1.12 | -2.71 | -1.59 | 0.87 | -0.73 |
| 3d7k | ASN475 | -0.14 | 0.36 | 0.22 | -1.07 | -0.85 |
| 3d7k | SER477 | -0.27 | 0.83 | 0.56 | -1.67 | -1.11 |
| 3d7k | TRP478 | -0.85 | -0.37 | -1.22 | 0.45 | -0.77 |
