Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: KA912E)
& Ligand (ChEMBL ID: CHEMBL3477895)

GUID

https://w3id.org/psnpbind/variant/30/ligand/CHEMBL3477895

PDB ID

4jia

Variant Type

KA912E

Ligand ID (ChEMBL ID)

CHEMBL3477895

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
0.60177

Binding Affinity

  • Conformer 1: -7.6 Kcal/Mol
    Conformer 2: -7.5 Kcal/Mol
    Conformer 3: -7.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.8 Kcal/Mol