Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: EA217K)
& Ligand (ChEMBL ID: CHEMBL3781319)

GUID

https://w3id.org/psnpbind/variant/229/ligand/CHEMBL3781319

PDB ID

4crc

Variant Type

EA217K

Ligand ID (ChEMBL ID)

CHEMBL3781319

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
0.603376

Binding Affinity

  • Conformer 1: -9.5 Kcal/Mol
    Conformer 2: -9.1 Kcal/Mol
    Conformer 3: -8.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.9 Kcal/Mol