Protein-ligand Complex:
Protein (PDB ID: 4wiv - Variant: AA89V)
& Ligand (ChEMBL ID: CHEMBL3785648)

GUID

https://w3id.org/psnpbind/variant/34/ligand/CHEMBL3785648

PDB ID

4wiv

Variant Type

AA89V

Ligand ID (ChEMBL ID)

CHEMBL3785648

Ligand Similarity* to the one in the experimentally obtained structure of the 4wiv complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
1

Binding Affinity

  • Conformer 1: -6.3 Kcal/Mol
    Conformer 2: -6.1 Kcal/Mol
    Conformer 3: -5.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.4 Kcal/Mol