Binding information for 5abe_ligand_frag_0.mol2(FDBF00024)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5abe_ligand_frag_0.mol2 | 5abe | 1 | -5.58 | O=CNC | 4 |
Structure and binding mode of 5abe_ligand_frag_0.mol2(FDBF00024)
Important binding residues for 5abe_ligand_frag_0.mol2(FDBF00024)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5abe | ASP242 | -0.38 | -8.12 | -8.5 | 7.93 | -0.57 |
| 5abe | TYR282 | -1.59 | 0.52 | -1.07 | 0.09 | -0.98 |
| 5abe | THR310 | -0.54 | -0.07 | -0.61 | 0.09 | -0.52 |
| 5abe | TRP337 | -1.65 | -0.96 | -2.61 | 1.38 | -1.23 |
| 5abe | ASN339 | -0.23 | -3.78 | -4.01 | 1.42 | -2.59 |
