Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: HA1031R)
& Ligand (ChEMBL ID: CHEMBL1800922)

GUID

https://w3id.org/psnpbind/variant/679/ligand/CHEMBL1800922

PDB ID

4j21

Variant Type

HA1031R

Ligand ID (ChEMBL ID)

CHEMBL1800922

Ligand Similarity* to the one in the experimentally obtained structure of the 4j21 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.707071

Binding Affinity

  • Conformer 1: -7.9 Kcal/Mol
    Conformer 2: -7.2 Kcal/Mol
    Conformer 3: -6.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.3 Kcal/Mol