Protein-ligand Complex:
Protein (PDB ID: 4wiv - Variant: AA89V)
& Ligand (ChEMBL ID: CHEMBL1346455)

GUID

https://w3id.org/psnpbind/variant/34/ligand/CHEMBL1346455

PDB ID

4wiv

Variant Type

AA89V

Ligand ID (ChEMBL ID)

CHEMBL1346455

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
0.632

Binding Affinity

  • Conformer 1: -7.1 Kcal/Mol
    Conformer 2: -6.7 Kcal/Mol
    Conformer 3: -6.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.9 Kcal/Mol