Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: IA869M)
& Ligand (ChEMBL ID: CHEMBL125236)

GUID

https://w3id.org/psnpbind/variant/470/ligand/CHEMBL125236

PDB ID

3b5r

Variant Type

IA869M

Ligand ID (ChEMBL ID)

CHEMBL125236

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
0.625899

Binding Affinity

  • Conformer 1: -9.5 Kcal/Mol
    Conformer 2: -8.7 Kcal/Mol
    Conformer 3: -8.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.7 Kcal/Mol