Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: KA943E)
& Ligand (ChEMBL ID: CHEMBL3593586)

GUID

https://w3id.org/psnpbind/variant/33/ligand/CHEMBL3593586

PDB ID

4jia

Variant Type

KA943E

Ligand ID (ChEMBL ID)

CHEMBL3593586

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
0.769231

Binding Affinity

  • Conformer 1: -7.3 Kcal/Mol
    Conformer 2: -6.8 Kcal/Mol
    Conformer 3: -6.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.2 Kcal/Mol