Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: VA299L)
& Ligand (ChEMBL ID: CHEMBL3894732)

GUID

https://w3id.org/psnpbind/variant/52/ligand/CHEMBL3894732

PDB ID

4twp

Variant Type

VA299L

Ligand ID (ChEMBL ID)

CHEMBL3894732

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
0.611765

Binding Affinity

  • Conformer 1: -12.2 Kcal/Mol
    Conformer 2: -11.9 Kcal/Mol
    Conformer 3: -11.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.9 Kcal/Mol