Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: TA213M)
& Ligand (ChEMBL ID: CHEMBL3699164)

GUID

https://w3id.org/psnpbind/variant/223/ligand/CHEMBL3699164

PDB ID

4crc

Variant Type

TA213M

Ligand ID (ChEMBL ID)

CHEMBL3699164

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
0.603571

Binding Affinity

  • Conformer 1: -8.7 Kcal/Mol
    Conformer 2: -8.6 Kcal/Mol
    Conformer 3: -8.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.0 Kcal/Mol