Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: YA253F)
& Ligand (ChEMBL ID: CHEMBL3976995)

GUID

https://w3id.org/psnpbind/variant/41/ligand/CHEMBL3976995

PDB ID

4twp

Variant Type

YA253F

Ligand ID (ChEMBL ID)

CHEMBL3976995

Ligand Similarity* to the one in the experimentally obtained structure of the 4twp complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.607143

Binding Affinity

  • Conformer 1: -9.8 Kcal/Mol
    Conformer 2: -9.6 Kcal/Mol
    Conformer 3: -9.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.8 Kcal/Mol