Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: CA40Y)
& Ligand (ChEMBL ID: CHEMBL236643)

GUID

https://w3id.org/psnpbind/variant/194/ligand/CHEMBL236643

PDB ID

4crc

Variant Type

CA40Y

Ligand ID (ChEMBL ID)

CHEMBL236643

Ligand Similarity* to the one in the experimentally obtained structure of the 4crc complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.658385

Binding Affinity

  • Conformer 1: -10.5 Kcal/Mol
    Conformer 2: -9.8 Kcal/Mol
    Conformer 3: -8.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.6 Kcal/Mol