Binding information for 2dw7_ligand_frag_0.mol2(FDBF00723)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2dw7_ligand_frag_0.mol2 | 2dw7 | 1 | -5.79 | O=C(O)CO | 5 |
Structure and binding mode of 2dw7_ligand_frag_0.mol2(FDBF00723)
Important binding residues for 2dw7_ligand_frag_0.mol2(FDBF00723)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2dw7 | ALA153 | -0.11 | -21.63 | -21.74 | 21.39 | -0.35 |
| 2dw7 | LYS182 | 2.25 | -69.70 | -67.45 | 57.54 | -9.91 |
| 2dw7 | ASP213 | 0.73 | 31.28 | 32.01 | -34.58 | -2.57 |
| 2dw7 | HIS322 | -0.46 | -7.19 | -7.65 | 6.36 | -1.28 |
| 2dw7 | TYR343 | -0.43 | 8.15 | 7.72 | -8.85 | -1.13 |
| 2dw7 | LYS102 | -0.24 | -42.77 | -43.01 | 41.86 | -1.14 |
