Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: YA253H)
& Ligand (ChEMBL ID: CHEMBL3952496)

GUID

https://w3id.org/psnpbind/variant/42/ligand/CHEMBL3952496

PDB ID

4twp

Variant Type

YA253H

Ligand ID (ChEMBL ID)

CHEMBL3952496

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
0.62963

Binding Affinity

  • Conformer 1: -11.0 Kcal/Mol
    Conformer 2: -10.8 Kcal/Mol
    Conformer 3: -10.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.2 Kcal/Mol