Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: GA750C)
& Ligand (ChEMBL ID: CHEMBL642)

GUID

https://w3id.org/psnpbind/variant/452/ligand/CHEMBL642

PDB ID

3b5r

Variant Type

GA750C

Ligand ID (ChEMBL ID)

CHEMBL642

Ligand Similarity* to the one in the experimentally obtained structure of the 3b5r complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.604651

Binding Affinity

  • Conformer 1: -6.7 Kcal/Mol
    Conformer 2: -6.5 Kcal/Mol
    Conformer 3: -6.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.2 Kcal/Mol