Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: KA857N)
& Ligand (ChEMBL ID: CHEMBL146054)

GUID

https://w3id.org/psnpbind/variant/28/ligand/CHEMBL146054

PDB ID

4jia

Variant Type

KA857N

Ligand ID (ChEMBL ID)

CHEMBL146054

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
0.663866

Binding Affinity

  • Conformer 1: -8.5 Kcal/Mol
    Conformer 2: -8.4 Kcal/Mol
    Conformer 3: -8.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.8 Kcal/Mol