Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: WA141C)
& Ligand (ChEMBL ID: CHEMBL586357)

GUID

https://w3id.org/psnpbind/variant/201/ligand/CHEMBL586357

PDB ID

4crc

Variant Type

WA141C

Ligand ID (ChEMBL ID)

CHEMBL586357

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
0.632653

Binding Affinity

  • Conformer 1: -6.4 Kcal/Mol
    Conformer 2: -5.7 Kcal/Mol
    Conformer 3: -5.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.5 Kcal/Mol