Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: FA237C)
& Ligand (ChEMBL ID: CHEMBL43087)

GUID

https://w3id.org/psnpbind/variant/641/ligand/CHEMBL43087

PDB ID

4gr0

Variant Type

FA237C

Ligand ID (ChEMBL ID)

CHEMBL43087

Ligand Similarity* to the one in the experimentally obtained structure of the 4gr0 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.632653

Binding Affinity

  • Conformer 1: -8.1 Kcal/Mol
    Conformer 2: -7.9 Kcal/Mol
    Conformer 3: -7.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.6 Kcal/Mol