Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: KA857N)
& Ligand (ChEMBL ID: CHEMBL1187611)

GUID

https://w3id.org/psnpbind/variant/28/ligand/CHEMBL1187611

PDB ID

4jia

Variant Type

KA857N

Ligand ID (ChEMBL ID)

CHEMBL1187611

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
0.619469

Binding Affinity

  • Conformer 1: -8.2 Kcal/Mol
    Conformer 2: -8.0 Kcal/Mol
    Conformer 3: -7.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.3 Kcal/Mol