Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: IA1051V)
& Ligand (ChEMBL ID: CHEMBL4092661)

GUID

https://w3id.org/psnpbind/variant/684/ligand/CHEMBL4092661

PDB ID

4j21

Variant Type

IA1051V

Ligand ID (ChEMBL ID)

CHEMBL4092661

Ligand Similarity* to the one in the experimentally obtained structure of the 4j21 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.735632

Binding Affinity

  • Conformer 1: -10.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.2 Kcal/Mol