Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: IA212M)
& Ligand (ChEMBL ID: CHEMBL186831)

GUID

https://w3id.org/psnpbind/variant/109/ligand/CHEMBL186831

PDB ID

2y5h

Variant Type

IA212M

Ligand ID (ChEMBL ID)

CHEMBL186831

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
0.663677

Binding Affinity

  • Conformer 1: -9.9 Kcal/Mol
    Conformer 2: -9.3 Kcal/Mol
    Conformer 3: -9.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.9 Kcal/Mol