Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: YA172C)
& Ligand (ChEMBL ID: CHEMBL444714)

GUID

https://w3id.org/psnpbind/variant/210/ligand/CHEMBL444714

PDB ID

4crc

Variant Type

YA172C

Ligand ID (ChEMBL ID)

CHEMBL444714

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
0.604167

Binding Affinity

  • Conformer 1: -6.3 Kcal/Mol
    Conformer 2: -6.0 Kcal/Mol
    Conformer 3: -5.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.8 Kcal/Mol