Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: GA226S)
& Ligand (ChEMBL ID: CHEMBL3357798)

GUID

https://w3id.org/psnpbind/variant/235/ligand/CHEMBL3357798

PDB ID

4crc

Variant Type

GA226S

Ligand ID (ChEMBL ID)

CHEMBL3357798

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
0.727273

Binding Affinity

  • Conformer 1: -6.4 Kcal/Mol
    Conformer 2: -6.2 Kcal/Mol
    Conformer 3: -6.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.0 Kcal/Mol