Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: KA857N)
& Ligand (ChEMBL ID: CHEMBL236787)

GUID

https://w3id.org/psnpbind/variant/28/ligand/CHEMBL236787

PDB ID

4jia

Variant Type

KA857N

Ligand ID (ChEMBL ID)

CHEMBL236787

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
0.606061

Binding Affinity

  • Conformer 1: -10.0 Kcal/Mol
    Conformer 2: -9.6 Kcal/Mol
    Conformer 3: -9.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.3 Kcal/Mol