Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: YA172H)
& Ligand (ChEMBL ID: CHEMBL467066)

GUID

https://w3id.org/psnpbind/variant/209/ligand/CHEMBL467066

PDB ID

4crc

Variant Type

YA172H

Ligand ID (ChEMBL ID)

CHEMBL467066

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
0.62963

Binding Affinity

  • Conformer 1: -8.5 Kcal/Mol
    Conformer 2: -8.4 Kcal/Mol
    Conformer 3: -8.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.8 Kcal/Mol