Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: TA267M)
& Ligand (ChEMBL ID: CHEMBL3947067)

GUID

https://w3id.org/psnpbind/variant/48/ligand/CHEMBL3947067

PDB ID

4twp

Variant Type

TA267M

Ligand ID (ChEMBL ID)

CHEMBL3947067

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
0.62201

Binding Affinity

  • Conformer 1: -11.6 Kcal/Mol
    Conformer 2: -9.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -11.5 Kcal/Mol