Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: DA194Y)
& Ligand (ChEMBL ID: CHEMBL3398637)

GUID

https://w3id.org/psnpbind/variant/219/ligand/CHEMBL3398637

PDB ID

4crc

Variant Type

DA194Y

Ligand ID (ChEMBL ID)

CHEMBL3398637

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
0.709821

Binding Affinity

  • Conformer 1: -8.5 Kcal/Mol
    Conformer 2: -8.0 Kcal/Mol
    Conformer 3: -7.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.2 Kcal/Mol