Protein-ligand Complex:
Protein (PDB ID: 4wiv - Variant: KA91R)
& Ligand (ChEMBL ID: CHEMBL279843)

GUID

https://w3id.org/psnpbind/variant/35/ligand/CHEMBL279843

PDB ID

4wiv

Variant Type

KA91R

Ligand ID (ChEMBL ID)

CHEMBL279843

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.69145

Binding Affinity

  • Conformer 1: -8.4 Kcal/Mol
    Conformer 2: -7.3 Kcal/Mol
    Conformer 3: -6.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.2 Kcal/Mol