Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: YA253H)
& Ligand (ChEMBL ID: CHEMBL3962576)

GUID

https://w3id.org/psnpbind/variant/42/ligand/CHEMBL3962576

PDB ID

4twp

Variant Type

YA253H

Ligand ID (ChEMBL ID)

CHEMBL3962576

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
0.955882

Binding Affinity

  • Conformer 1: -8.6 Kcal/Mol
    Conformer 2: -8.5 Kcal/Mol
    Conformer 3: -8.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.4 Kcal/Mol