Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: DA189E)
& Ligand (ChEMBL ID: CHEMBL4081771)

GUID

https://w3id.org/psnpbind/variant/213/ligand/CHEMBL4081771

PDB ID

4crc

Variant Type

DA189E

Ligand ID (ChEMBL ID)

CHEMBL4081771

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
0.66

Binding Affinity

  • Conformer 1: -5.7 Kcal/Mol
    Conformer 2: -5.1 Kcal/Mol
    Conformer 3: -4.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.9 Kcal/Mol