Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: QA192L)
& Ligand (ChEMBL ID: CHEMBL161050)

GUID

https://w3id.org/psnpbind/variant/104/ligand/CHEMBL161050

PDB ID

2y5h

Variant Type

QA192L

Ligand ID (ChEMBL ID)

CHEMBL161050

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
0.607843

Binding Affinity

  • Conformer 1: -7.7 Kcal/Mol
    Conformer 2: -7.6 Kcal/Mol
    Conformer 3: -7.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.0 Kcal/Mol