Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: NA67K)
& Ligand (ChEMBL ID: CHEMBL1079049)

GUID

https://w3id.org/psnpbind/variant/157/ligand/CHEMBL1079049

PDB ID

2weg

Variant Type

NA67K

Ligand ID (ChEMBL ID)

CHEMBL1079049

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
0.652174

Binding Affinity

  • Conformer 1: -3.1 Kcal/Mol
    Conformer 2: -3.0 Kcal/Mol
    Conformer 3: -3.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -3.5 Kcal/Mol