Protein-ligand Complex:
Protein (PDB ID: 3fv1 - Variant: YA474F)
& Ligand (ChEMBL ID: CHEMBL135181)

GUID

https://w3id.org/psnpbind/variant/571/ligand/CHEMBL135181

PDB ID

3fv1

Variant Type

YA474F

Ligand ID (ChEMBL ID)

CHEMBL135181

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
0.712121

Binding Affinity

  • Conformer 1: -4.9 Kcal/Mol
    Conformer 2: -4.6 Kcal/Mol
    Conformer 3: -4.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.7 Kcal/Mol