Binding information for 4ryl_ligand_frag_0.mol2(FDBF00789)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ryl_ligand_frag_0.mol2 | 4ryl | 1 | -7.45 | c1cc2cnccc2cc1 | 10 |
Structure and binding mode of 4ryl_ligand_frag_0.mol2(FDBF00789)
Important binding residues for 4ryl_ligand_frag_0.mol2(FDBF00789)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ryl | LYS392 | -2.24 | -0.69 | -2.93 | 0.44 | -2.49 |
| 4ryl | HIS393 | -1.12 | -0.10 | -1.22 | 0.50 | -0.72 |
| 4ryl | VAL420 | -0.31 | 0.09 | -0.22 | -0.14 | -0.36 |
| 4ryl | LEU424 | -0.51 | 0.06 | -0.45 | -0.06 | -0.51 |
| 4ryl | ALA467 | -0.82 | 0.27 | -0.55 | -0.13 | -0.67 |
| 4ryl | VAL501 | -0.90 | -0.18 | -1.08 | -0.04 | -1.13 |
| 4ryl | LEU503 | -1.21 | -0.02 | -1.23 | 0.01 | -1.21 |
