Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: AA220T)
& Ligand (ChEMBL ID: CHEMBL3352850)

GUID

https://w3id.org/psnpbind/variant/230/ligand/CHEMBL3352850

PDB ID

4crc

Variant Type

AA220T

Ligand ID (ChEMBL ID)

CHEMBL3352850

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
0.649746

Binding Affinity

  • Conformer 1: -4.9 Kcal/Mol
    Conformer 2: -4.3 Kcal/Mol
    Conformer 3: -4.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.5 Kcal/Mol