Protein-ligand Complex:
Protein (PDB ID: 4wiv - Variant: KA91R)
& Ligand (ChEMBL ID: CHEMBL33857)

GUID

https://w3id.org/psnpbind/variant/35/ligand/CHEMBL33857

PDB ID

4wiv

Variant Type

KA91R

Ligand ID (ChEMBL ID)

CHEMBL33857

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
0.606618

Binding Affinity

  • Conformer 1: -9.3 Kcal/Mol
    Conformer 2: -9.1 Kcal/Mol
    Conformer 3: -9.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.6 Kcal/Mol