Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: RA246H)
& Ligand (ChEMBL ID: CHEMBL383877)

GUID

https://w3id.org/psnpbind/variant/175/ligand/CHEMBL383877

PDB ID

2weg

Variant Type

RA246H

Ligand ID (ChEMBL ID)

CHEMBL383877

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
0.736111

Binding Affinity

  • Conformer 1: -6.2 Kcal/Mol
    Conformer 2: -6.2 Kcal/Mol
    Conformer 3: -5.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.7 Kcal/Mol