Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: NA244S)
& Ligand (ChEMBL ID: CHEMBL50921)

GUID

https://w3id.org/psnpbind/variant/174/ligand/CHEMBL50921

PDB ID

2weg

Variant Type

NA244S

Ligand ID (ChEMBL ID)

CHEMBL50921

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
0.614583

Binding Affinity

  • Conformer 1: -6.4 Kcal/Mol
    Conformer 2: -6.4 Kcal/Mol
    Conformer 3: -6.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.0 Kcal/Mol