Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: KA96R)
& Ligand (ChEMBL ID: CHEMBL213888)

GUID

https://w3id.org/psnpbind/variant/91/ligand/CHEMBL213888

PDB ID

2y5h

Variant Type

KA96R

Ligand ID (ChEMBL ID)

CHEMBL213888

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
0.644928

Binding Affinity

  • Conformer 1: -8.6 Kcal/Mol
    Conformer 2: -8.4 Kcal/Mol
    Conformer 3: -8.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -12.3 Kcal/Mol