Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: KA247R)
& Ligand (ChEMBL ID: CHEMBL3662945)

GUID

https://w3id.org/psnpbind/variant/37/ligand/CHEMBL3662945

PDB ID

4twp

Variant Type

KA247R

Ligand ID (ChEMBL ID)

CHEMBL3662945

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.604743

Binding Affinity

  • Conformer 1: -8.3 Kcal/Mol
    Conformer 2: -7.8 Kcal/Mol
    Conformer 3: -7.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.2 Kcal/Mol