Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: IA96V)
& Ligand (ChEMBL ID: CHEMBL129946)

GUID

https://w3id.org/psnpbind/variant/3/ligand/CHEMBL129946

PDB ID

3jvr

Variant Type

IA96V

Ligand ID (ChEMBL ID)

CHEMBL129946

Ligand Similarity* to the one in the experimentally obtained structure of the 3jvr complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.913043

Binding Affinity

  • Conformer 1: -4.8 Kcal/Mol
    Conformer 2: -4.7 Kcal/Mol
    Conformer 3: -4.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.4 Kcal/Mol