Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: VA270L)
& Ligand (ChEMBL ID: CHEMBL3951981)

GUID

https://w3id.org/psnpbind/variant/49/ligand/CHEMBL3951981

PDB ID

4twp

Variant Type

VA270L

Ligand ID (ChEMBL ID)

CHEMBL3951981

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
0.653266

Binding Affinity

  • Conformer 1: -11.5 Kcal/Mol
    Conformer 2: -10.1 Kcal/Mol
    Conformer 3: -9.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.6 Kcal/Mol