Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: TA247I)
& Ligand (ChEMBL ID: CHEMBL2171876)

GUID

https://w3id.org/psnpbind/variant/643/ligand/CHEMBL2171876

PDB ID

4gr0

Variant Type

TA247I

Ligand ID (ChEMBL ID)

CHEMBL2171876

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
0.647059

Binding Affinity

  • Conformer 1: -8.8 Kcal/Mol
    Conformer 2: -8.7 Kcal/Mol
    Conformer 3: -8.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.7 Kcal/Mol