Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: YA1073H)
& Ligand (ChEMBL ID: CHEMBL2172413)

GUID

https://w3id.org/psnpbind/variant/689/ligand/CHEMBL2172413

PDB ID

4j21

Variant Type

YA1073H

Ligand ID (ChEMBL ID)

CHEMBL2172413

Ligand Similarity* to the one in the experimentally obtained structure of the 4j21 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.618644

Binding Affinity

  • Conformer 1: -10.5 Kcal/Mol
    Conformer 2: -10.3 Kcal/Mol
    Conformer 3: -10.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.9 Kcal/Mol