Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: VA213I)
& Ligand (ChEMBL ID: CHEMBL3085926)

GUID

https://w3id.org/psnpbind/variant/110/ligand/CHEMBL3085926

PDB ID

2y5h

Variant Type

VA213I

Ligand ID (ChEMBL ID)

CHEMBL3085926

Ligand Similarity* to the one in the experimentally obtained structure of the 2y5h complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.684564

Binding Affinity

  • Conformer 1: -7.2 Kcal/Mol
    Conformer 2: -7.0 Kcal/Mol
    Conformer 3: -6.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.3 Kcal/Mol