Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: HA1031R)
& Ligand (ChEMBL ID: CHEMBL599527)

GUID

https://w3id.org/psnpbind/variant/679/ligand/CHEMBL599527

PDB ID

4j21

Variant Type

HA1031R

Ligand ID (ChEMBL ID)

CHEMBL599527

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
0.727273

Binding Affinity

  • Conformer 1: -8.9 Kcal/Mol
    Conformer 2: -8.7 Kcal/Mol
    Conformer 3: -7.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.6 Kcal/Mol