Protein-ligand Complex:
Protein (PDB ID: 2y5h - Variant: RA143G)
& Ligand (ChEMBL ID: CHEMBL402881)

GUID

https://w3id.org/psnpbind/variant/97/ligand/CHEMBL402881

PDB ID

2y5h

Variant Type

RA143G

Ligand ID (ChEMBL ID)

CHEMBL402881

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
0.663004

Binding Affinity

  • Conformer 1: -11.5 Kcal/Mol
    Conformer 2: -11.1 Kcal/Mol
    Conformer 3: -9.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.9 Kcal/Mol