Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: IA227L)
& Ligand (ChEMBL ID: CHEMBL483672)

GUID

https://w3id.org/psnpbind/variant/117/ligand/CHEMBL483672

PDB ID

2y5h

Variant Type

IA227L

Ligand ID (ChEMBL ID)

CHEMBL483672

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
0.615854

Binding Affinity

  • Conformer 1: -6.9 Kcal/Mol
    Conformer 2: -6.9 Kcal/Mol
    Conformer 3: -6.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.3 Kcal/Mol