Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: DA148E)
& Ligand (ChEMBL ID: CHEMBL413108)

GUID

https://w3id.org/psnpbind/variant/206/ligand/CHEMBL413108

PDB ID

4crc

Variant Type

DA148E

Ligand ID (ChEMBL ID)

CHEMBL413108

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
0.603774

Binding Affinity

  • Conformer 1: -9.2 Kcal/Mol
    Conformer 2: -9.1 Kcal/Mol
    Conformer 3: -8.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.9 Kcal/Mol