Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: LA149M)
& Ligand (ChEMBL ID: CHEMBL2022123)

GUID

https://w3id.org/psnpbind/variant/17/ligand/CHEMBL2022123

PDB ID

3up2

Variant Type

LA149M

Ligand ID (ChEMBL ID)

CHEMBL2022123

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
0.757991

Binding Affinity

  • Conformer 1: -10.3 Kcal/Mol
    Conformer 2: -10.0 Kcal/Mol
    Conformer 3: -10.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.7 Kcal/Mol