Protein-ligand Complex:
Protein (PDB ID: 3b27 - Variant: VA186I)
& Ligand (ChEMBL ID: CHEMBL2158625)

GUID

https://w3id.org/psnpbind/variant/416/ligand/CHEMBL2158625

PDB ID

3b27

Variant Type

VA186I

Ligand ID (ChEMBL ID)

CHEMBL2158625

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
0.727273

Binding Affinity

  • Conformer 1: -8.1 Kcal/Mol
    Conformer 2: -8.0 Kcal/Mol
    Conformer 3: -7.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.4 Kcal/Mol