Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: QA92P)
& Ligand (ChEMBL ID: CHEMBL436229)

GUID

https://w3id.org/psnpbind/variant/159/ligand/CHEMBL436229

PDB ID

2weg

Variant Type

QA92P

Ligand ID (ChEMBL ID)

CHEMBL436229

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
0.612245

Binding Affinity

  • Conformer 1: -6.6 Kcal/Mol
    Conformer 2: -6.5 Kcal/Mol
    Conformer 3: -6.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.2 Kcal/Mol