Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: HA246D)
& Ligand (ChEMBL ID: CHEMBL3952304)

GUID

https://w3id.org/psnpbind/variant/36/ligand/CHEMBL3952304

PDB ID

4twp

Variant Type

HA246D

Ligand ID (ChEMBL ID)

CHEMBL3952304

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
0.722222

Binding Affinity

  • Conformer 1: -10.4 Kcal/Mol
    Conformer 2: -10.1 Kcal/Mol
    Conformer 3: -9.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.7 Kcal/Mol