Protein-ligand Complex:
Protein (PDB ID: 5a7b - Variant: CA229R)
& Ligand (ChEMBL ID: CHEMBL113282)

GUID

https://w3id.org/psnpbind/variant/379/ligand/CHEMBL113282

PDB ID

5a7b

Variant Type

CA229R

Ligand ID (ChEMBL ID)

CHEMBL113282

Ligand Similarity* to the one in the experimentally obtained structure of the 5a7b complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.641667

Binding Affinity

  • Conformer 1: -4.1 Kcal/Mol
    Conformer 2: -4.1 Kcal/Mol
    Conformer 3: -4.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -3.9 Kcal/Mol