Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: KA247R)
& Ligand (ChEMBL ID: CHEMBL3896418)

GUID

https://w3id.org/psnpbind/variant/37/ligand/CHEMBL3896418

PDB ID

4twp

Variant Type

KA247R

Ligand ID (ChEMBL ID)

CHEMBL3896418

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
0.8125

Binding Affinity

  • Conformer 1: -10.0 Kcal/Mol
    Conformer 2: -10.0 Kcal/Mol
    Conformer 3: -9.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.1 Kcal/Mol