Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: IA91N)
& Ligand (ChEMBL ID: CHEMBL65268)

GUID

https://w3id.org/psnpbind/variant/158/ligand/CHEMBL65268

PDB ID

2weg

Variant Type

IA91N

Ligand ID (ChEMBL ID)

CHEMBL65268

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
0.816901

Binding Affinity

  • Conformer 1: -7.0 Kcal/Mol
    Conformer 2: -6.9 Kcal/Mol
    Conformer 3: -6.4 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.3 Kcal/Mol