Protein-ligand Complex:
Protein (PDB ID: 3fv1 - Variant: IA727V)
& Ligand (ChEMBL ID: CHEMBL2304170)

GUID

https://w3id.org/psnpbind/variant/606/ligand/CHEMBL2304170

PDB ID

3fv1

Variant Type

IA727V

Ligand ID (ChEMBL ID)

CHEMBL2304170

Ligand Similarity* to the one in the experimentally obtained structure of the 3fv1 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.690141

Binding Affinity

  • Conformer 1: -5.6 Kcal/Mol
    Conformer 2: -5.4 Kcal/Mol
    Conformer 3: -5.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.8 Kcal/Mol