Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: TA200N)
& Ligand (ChEMBL ID: CHEMBL50897)

GUID

https://w3id.org/psnpbind/variant/169/ligand/CHEMBL50897

PDB ID

2weg

Variant Type

TA200N

Ligand ID (ChEMBL ID)

CHEMBL50897

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
0.606061

Binding Affinity

  • Conformer 1: -7.2 Kcal/Mol
    Conformer 2: -7.0 Kcal/Mol
    Conformer 3: -6.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.4 Kcal/Mol