Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: RA137C)
& Ligand (ChEMBL ID: CHEMBL2170595)

GUID

https://w3id.org/psnpbind/variant/11/ligand/CHEMBL2170595

PDB ID

3up2

Variant Type

RA137C

Ligand ID (ChEMBL ID)

CHEMBL2170595

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
0.757009

Binding Affinity

  • Conformer 1: -8.0 Kcal/Mol
    Conformer 2: -8.0 Kcal/Mol
    Conformer 3: -7.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.3 Kcal/Mol