Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: KA912E)
& Ligand (ChEMBL ID: CHEMBL3681170)

GUID

https://w3id.org/psnpbind/variant/30/ligand/CHEMBL3681170

PDB ID

4jia

Variant Type

KA912E

Ligand ID (ChEMBL ID)

CHEMBL3681170

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
0.624113

Binding Affinity

  • Conformer 1: -10.6 Kcal/Mol
    Conformer 2: -10.6 Kcal/Mol
    Conformer 3: -10.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.8 Kcal/Mol