Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: IA212L)
& Ligand (ChEMBL ID: CHEMBL580033)

GUID

https://w3id.org/psnpbind/variant/222/ligand/CHEMBL580033

PDB ID

4crc

Variant Type

IA212L

Ligand ID (ChEMBL ID)

CHEMBL580033

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
0.696429

Binding Affinity

  • Conformer 1: -8.3 Kcal/Mol
    Conformer 2: -7.8 Kcal/Mol
    Conformer 3: -7.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.6 Kcal/Mol