Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: IA91N)
& Ligand (ChEMBL ID: CHEMBL416078)

GUID

https://w3id.org/psnpbind/variant/158/ligand/CHEMBL416078

PDB ID

2weg

Variant Type

IA91N

Ligand ID (ChEMBL ID)

CHEMBL416078

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
0.642857

Binding Affinity

  • Conformer 1: -5.2 Kcal/Mol
    Conformer 2: -5.1 Kcal/Mol
    Conformer 3: -5.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -5.0 Kcal/Mol