Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: AA213V)
& Ligand (ChEMBL ID: CHEMBL4100267)

GUID

https://w3id.org/psnpbind/variant/21/ligand/CHEMBL4100267

PDB ID

3up2

Variant Type

AA213V

Ligand ID (ChEMBL ID)

CHEMBL4100267

Ligand Similarity* to the one in the experimentally obtained structure of the 3up2 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.62963

Binding Affinity

  • Conformer 1: -12.8 Kcal/Mol
    Conformer 2: -12.0 Kcal/Mol
    Conformer 3: -11.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -12.3 Kcal/Mol