Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: TA229I)
& Ligand (ChEMBL ID: CHEMBL4085488)

GUID

https://w3id.org/psnpbind/variant/237/ligand/CHEMBL4085488

PDB ID

4crc

Variant Type

TA229I

Ligand ID (ChEMBL ID)

CHEMBL4085488

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
0.630522

Binding Affinity

  • Conformer 1: -9.4 Kcal/Mol
    Conformer 2: -9.1 Kcal/Mol
    Conformer 3: -9.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.7 Kcal/Mol