Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: KA912E)
& Ligand (ChEMBL ID: CHEMBL1309155)

GUID

https://w3id.org/psnpbind/variant/30/ligand/CHEMBL1309155

PDB ID

4jia

Variant Type

KA912E

Ligand ID (ChEMBL ID)

CHEMBL1309155

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
0.621849

Binding Affinity

  • Conformer 1: -8.6 Kcal/Mol
    Conformer 2: -8.2 Kcal/Mol
    Conformer 3: -8.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.6 Kcal/Mol