Binding information for 2ra6_ligand_frag_1.mol2(FDBF00006)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ra6_ligand_frag_1.mol2 | 2ra6 | 1 | -6.98 | c1ccc(cc1)O | 7 |
Structure and binding mode of 2ra6_ligand_frag_1.mol2(FDBF00006)
Important binding residues for 2ra6_ligand_frag_1.mol2(FDBF00006)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ra6 | ILE54 | -0.64 | -0.07 | -0.71 | 0.01 | -0.70 |
| 2ra6 | ASN62 | -0.65 | -0.72 | -1.37 | -0.04 | -1.41 |
| 2ra6 | GLY63 | -0.35 | -1.24 | -1.59 | 0.08 | -1.51 |
| 2ra6 | PHE65 | -0.85 | 0.20 | -0.65 | 0.10 | -0.55 |
| 2ra6 | THR79 | -0.56 | -0.53 | -1.09 | -0.06 | -1.15 |
| 2ra6 | ALA80 | -1.00 | -0.63 | -1.63 | 0.01 | -1.62 |
| 2ra6 | LEU91 | -0.62 | 0.18 | -0.44 | -0.13 | -0.58 |
| 2ra6 | PHE112 | -0.48 | -0.11 | -0.59 | 0.25 | -0.34 |
