Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: KA943E)
& Ligand (ChEMBL ID: CHEMBL2152395)

GUID

https://w3id.org/psnpbind/variant/33/ligand/CHEMBL2152395

PDB ID

4jia

Variant Type

KA943E

Ligand ID (ChEMBL ID)

CHEMBL2152395

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
0.885714

Binding Affinity

  • Conformer 1: -9.1 Kcal/Mol
    Conformer 2: -9.0 Kcal/Mol
    Conformer 3: -8.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.4 Kcal/Mol