Protein-ligand Complex:
Protein (PDB ID: 3fv1 - Variant: VA703I)
& Ligand (ChEMBL ID: CHEMBL478523)

GUID

https://w3id.org/psnpbind/variant/599/ligand/CHEMBL478523

PDB ID

3fv1

Variant Type

VA703I

Ligand ID (ChEMBL ID)

CHEMBL478523

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
0.644737

Binding Affinity

  • Conformer 1: -6.1 Kcal/Mol
    Conformer 2: -6.0 Kcal/Mol
    Conformer 3: -5.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.7 Kcal/Mol