Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: GA178C)
& Ligand (ChEMBL ID: CHEMBL3675597)

GUID

https://w3id.org/psnpbind/variant/614/ligand/CHEMBL3675597

PDB ID

4gr0

Variant Type

GA178C

Ligand ID (ChEMBL ID)

CHEMBL3675597

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
0.937008

Binding Affinity

  • Conformer 1: -10.1 Kcal/Mol
    Conformer 2: -10.0 Kcal/Mol
    Conformer 3: -9.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.2 Kcal/Mol