Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: FA317I)
& Ligand (ChEMBL ID: CHEMBL3946041)

GUID

https://w3id.org/psnpbind/variant/56/ligand/CHEMBL3946041

PDB ID

4twp

Variant Type

FA317I

Ligand ID (ChEMBL ID)

CHEMBL3946041

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
0.792683

Binding Affinity

  • Conformer 1: -9.4 Kcal/Mol
    Conformer 2: -9.3 Kcal/Mol
    Conformer 3: -9.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -11.0 Kcal/Mol