Protein-ligand Complex:
Protein (PDB ID: 3b27 - Variant: IA91V)
& Ligand (ChEMBL ID: CHEMBL2442091)

GUID

https://w3id.org/psnpbind/variant/404/ligand/CHEMBL2442091

PDB ID

3b27

Variant Type

IA91V

Ligand ID (ChEMBL ID)

CHEMBL2442091

Ligand Similarity* to the one in the experimentally obtained structure of the 3b27 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.920635

Binding Affinity

  • Conformer 1: -7.1 Kcal/Mol
    Conformer 2: -6.8 Kcal/Mol
    Conformer 3: -6.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.2 Kcal/Mol