Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: GA226A)
& Ligand (ChEMBL ID: CHEMBL2393330)

GUID

https://w3id.org/psnpbind/variant/234/ligand/CHEMBL2393330

PDB ID

4crc

Variant Type

GA226A

Ligand ID (ChEMBL ID)

CHEMBL2393330

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
0.611111

Binding Affinity

  • Conformer 1: -5.8 Kcal/Mol
    Conformer 2: -5.6 Kcal/Mol
    Conformer 3: -5.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.5 Kcal/Mol