Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: HA246D)
& Ligand (ChEMBL ID: CHEMBL3961615)

GUID

https://w3id.org/psnpbind/variant/36/ligand/CHEMBL3961615

PDB ID

4twp

Variant Type

HA246D

Ligand ID (ChEMBL ID)

CHEMBL3961615

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
0.673575

Binding Affinity

  • Conformer 1: -11.7 Kcal/Mol
    Conformer 2: -11.2 Kcal/Mol
    Conformer 3: -10.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -11.5 Kcal/Mol