Binding information for 4wr8_ligand_frag_0.mol2(FDBF00006)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wr8_ligand_frag_0.mol2 | 4wr8 | 1 | -7.04 | c1(ccccc1)O | 7 |
Structure and binding mode of 4wr8_ligand_frag_0.mol2(FDBF00006)
Important binding residues for 4wr8_ligand_frag_0.mol2(FDBF00006)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wr8 | TYR95 | -0.89 | -0.36 | -1.25 | 0.30 | -0.95 |
| 4wr8 | ASN97 | 1.60 | -6.52 | -4.92 | 2.89 | -2.03 |
| 4wr8 | MET2 | -1.05 | -0.33 | -1.38 | 0.13 | -1.25 |
| 4wr8 | HIS62 | -1.29 | 1.29 | 0 | -0.91 | -0.90 |
| 4wr8 | VAL106 | -1.23 | -0.04 | -1.27 | -0.30 | -1.57 |
