Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: CA206F)
& Ligand (ChEMBL ID: CHEMBL79680)

GUID

https://w3id.org/psnpbind/variant/173/ligand/CHEMBL79680

PDB ID

2weg

Variant Type

CA206F

Ligand ID (ChEMBL ID)

CHEMBL79680

Ligand Similarity* to the one in the experimentally obtained structure of the 2weg complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.62963

Binding Affinity

  • Conformer 1: -6.0 Kcal/Mol
    Conformer 2: -5.9 Kcal/Mol
    Conformer 3: -5.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.0 Kcal/Mol