Binding information for 2ycr_ligand_frag_4.mol2(FDBF00176)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ycr_ligand_frag_4.mol2 | 2ycr | 0.547619 | -6.94 | c1ccc(cc1)C(=N)C | 9 |
Structure and binding mode of 2ycr_ligand_frag_4.mol2(FDBF00176)
Important binding residues for 2ycr_ligand_frag_4.mol2(FDBF00176)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ycr | VAL234 | -0.63 | -0.02 | -0.65 | -0.11 | -0.76 |
| 2ycr | LEU301 | -0.89 | 0.14 | -0.75 | -0.08 | -0.83 |
| 2ycr | LEU354 | -0.47 | 0.02 | -0.45 | -0.08 | -0.54 |
| 2ycr | ASP368 | -1.44 | 0.87 | -0.57 | -0.22 | -0.79 |
| 2ycr | PHE369 | -0.34 | -0.19 | -0.53 | 0.21 | -0.33 |
