Binding information for 4wrb_ligand_frag_0.mol2(FDBF00006)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wrb_ligand_frag_0.mol2 | 4wrb | 1 | -7.00 | c1(ccccc1)O | 7 |
Structure and binding mode of 4wrb_ligand_frag_0.mol2(FDBF00006)
Important binding residues for 4wrb_ligand_frag_0.mol2(FDBF00006)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wrb | MET2 | -0.98 | -0.33 | -1.31 | 0.13 | -1.18 |
| 4wrb | HIS62 | -1.20 | 1.29 | 0.09 | -0.86 | -0.77 |
| 4wrb | ILE64 | -0.46 | -0.02 | -0.48 | -0.00 | -0.49 |
| 4wrb | VAL106 | -1.28 | -0.05 | -1.33 | -0.25 | -1.57 |
| 4wrb | TYR95 | -0.34 | -0.39 | -0.73 | 0.32 | -0.42 |
| 4wrb | ASN97 | 1.36 | -6.44 | -5.08 | 3.06 | -2.01 |
