Protein-ligand Complex:
Protein (PDB ID: 3fv1 - Variant: TA505I)
& Ligand (ChEMBL ID: CHEMBL4068921)

GUID

https://w3id.org/psnpbind/variant/582/ligand/CHEMBL4068921

PDB ID

3fv1

Variant Type

TA505I

Ligand ID (ChEMBL ID)

CHEMBL4068921

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
0.625

Binding Affinity

  • Conformer 1: -4.9 Kcal/Mol
    Conformer 2: -4.5 Kcal/Mol
    Conformer 3: -4.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.2 Kcal/Mol