Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: NA67K)
& Ligand (ChEMBL ID: CHEMBL44025)

GUID

https://w3id.org/psnpbind/variant/157/ligand/CHEMBL44025

PDB ID

2weg

Variant Type

NA67K

Ligand ID (ChEMBL ID)

CHEMBL44025

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
0.666667

Binding Affinity

  • Conformer 1: -4.6 Kcal/Mol
    Conformer 2: -4.5 Kcal/Mol
    Conformer 3: -4.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.7 Kcal/Mol