Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: IA91N)
& Ligand (ChEMBL ID: CHEMBL3137814)

GUID

https://w3id.org/psnpbind/variant/158/ligand/CHEMBL3137814

PDB ID

2weg

Variant Type

IA91N

Ligand ID (ChEMBL ID)

CHEMBL3137814

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
0.766423

Binding Affinity

  • Conformer 1: -9.0 Kcal/Mol
    Conformer 2: -8.3 Kcal/Mol
    Conformer 3: -8.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.8 Kcal/Mol