Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: GA250E)
& Ligand (ChEMBL ID: CHEMBL3927227)

GUID

https://w3id.org/psnpbind/variant/39/ligand/CHEMBL3927227

PDB ID

4twp

Variant Type

GA250E

Ligand ID (ChEMBL ID)

CHEMBL3927227

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
0.802469

Binding Affinity

  • Conformer 1: -11.0 Kcal/Mol
    Conformer 2: -10.0 Kcal/Mol
    Conformer 3: -9.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.8 Kcal/Mol