Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: RA246C)
& Ligand (ChEMBL ID: CHEMBL312635)

GUID

https://w3id.org/psnpbind/variant/176/ligand/CHEMBL312635

PDB ID

2weg

Variant Type

RA246C

Ligand ID (ChEMBL ID)

CHEMBL312635

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
0.853659

Binding Affinity

  • Conformer 1: -6.6 Kcal/Mol
    Conformer 2: -6.6 Kcal/Mol
    Conformer 3: -6.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.5 Kcal/Mol