Binding information for 2dw7_ligand_frag_1.mol2(FDBF00723)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2dw7_ligand_frag_1.mol2 | 2dw7 | 1 | -5.75 | C(O)C(=O)O | 5 |
Structure and binding mode of 2dw7_ligand_frag_1.mol2(FDBF00723)
Important binding residues for 2dw7_ligand_frag_1.mol2(FDBF00723)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2dw7 | ARG20 | -0.03 | -14.89 | -14.92 | 14.57 | -0.36 |
| 2dw7 | ASN21 | 0.08 | -12.60 | -12.52 | 8.02 | -4.49 |
| 2dw7 | ASN55 | -0.47 | -3.49 | -3.96 | 1.82 | -2.15 |
| 2dw7 | TYR156 | 0.34 | -28.90 | -28.56 | 26.49 | -2.07 |
| 2dw7 | LYS184 | 0.54 | -28.17 | -27.63 | 24.61 | -3.01 |
| 2dw7 | ASP213 | -0.17 | 25.43 | 25.26 | -26.19 | -0.92 |
| 2dw7 | ASN215 | -0.66 | 4.63 | 3.97 | -4.69 | -0.72 |
| 2dw7 | GLU239 | -0.06 | 7.08 | 7.02 | -7.34 | -0.32 |
| 2dw7 | HIS322 | -0.52 | -7.16 | -7.68 | 5.75 | -1.92 |
| 2dw7 | LYS102 | -0.55 | -63.64 | -64.19 | 61.62 | -2.57 |
