Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: VA143I)
& Ligand (ChEMBL ID: CHEMBL85558)

GUID

https://w3id.org/psnpbind/variant/167/ligand/CHEMBL85558

PDB ID

2weg

Variant Type

VA143I

Ligand ID (ChEMBL ID)

CHEMBL85558

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
0.875

Binding Affinity

  • Conformer 1: -6.3 Kcal/Mol
    Conformer 2: -6.3 Kcal/Mol
    Conformer 3: -6.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.4 Kcal/Mol