Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: LA149M)
& Ligand (ChEMBL ID: CHEMBL43112)

GUID

https://w3id.org/psnpbind/variant/17/ligand/CHEMBL43112

PDB ID

3up2

Variant Type

LA149M

Ligand ID (ChEMBL ID)

CHEMBL43112

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
0.742222

Binding Affinity

  • Conformer 1: -7.4 Kcal/Mol
    Conformer 2: -7.3 Kcal/Mol
    Conformer 3: -7.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.6 Kcal/Mol