Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: IA96V)
& Ligand (ChEMBL ID: CHEMBL1469611)

GUID

https://w3id.org/psnpbind/variant/3/ligand/CHEMBL1469611

PDB ID

3jvr

Variant Type

IA96V

Ligand ID (ChEMBL ID)

CHEMBL1469611

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
0.557377

Binding Affinity

  • Conformer 1: -5.7 Kcal/Mol
    Conformer 2: -5.6 Kcal/Mol
    Conformer 3: -5.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.8 Kcal/Mol