Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: IA196T)
& Ligand (ChEMBL ID: CHEMBL607549)

GUID

https://w3id.org/psnpbind/variant/6/ligand/CHEMBL607549

PDB ID

3jvr

Variant Type

IA196T

Ligand ID (ChEMBL ID)

CHEMBL607549

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
0.623616

Binding Affinity

  • Conformer 1: 92.4 Kcal/Mol
    Conformer 2: 93.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: 62.7 Kcal/Mol