Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: TA267M)
& Ligand (ChEMBL ID: CHEMBL3662852)

GUID

https://w3id.org/psnpbind/variant/48/ligand/CHEMBL3662852

PDB ID

4twp

Variant Type

TA267M

Ligand ID (ChEMBL ID)

CHEMBL3662852

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
0.612

Binding Affinity

  • Conformer 1: -8.1 Kcal/Mol
    Conformer 2: -7.7 Kcal/Mol
    Conformer 3: -7.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.8 Kcal/Mol