Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: LA118F)
& Ligand (ChEMBL ID: CHEMBL178209)

GUID

https://w3id.org/psnpbind/variant/163/ligand/CHEMBL178209

PDB ID

2weg

Variant Type

LA118F

Ligand ID (ChEMBL ID)

CHEMBL178209

Ligand Similarity* to the one in the experimentally obtained structure of the 2weg complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.634146

Binding Affinity

  • Conformer 1: -6.1 Kcal/Mol
    Conformer 2: -5.9 Kcal/Mol
    Conformer 3: -5.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.2 Kcal/Mol