Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: KA857Q)
& Ligand (ChEMBL ID: CHEMBL443936)

GUID

https://w3id.org/psnpbind/variant/29/ligand/CHEMBL443936

PDB ID

4jia

Variant Type

KA857Q

Ligand ID (ChEMBL ID)

CHEMBL443936

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.635659

Binding Affinity

  • Conformer 1: -10.1 Kcal/Mol
    Conformer 2: -9.8 Kcal/Mol
    Conformer 3: -9.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.7 Kcal/Mol