Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: HA196R)
& Ligand (ChEMBL ID: CHEMBL2297545)

GUID

https://w3id.org/psnpbind/variant/620/ligand/CHEMBL2297545

PDB ID

4gr0

Variant Type

HA196R

Ligand ID (ChEMBL ID)

CHEMBL2297545

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: -7.7 Kcal/Mol
    Conformer 2: -7.5 Kcal/Mol
    Conformer 3: -7.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.5 Kcal/Mol