Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: HA107P)
& Ligand (ChEMBL ID: CHEMBL539471)

GUID

https://w3id.org/psnpbind/variant/162/ligand/CHEMBL539471

PDB ID

2weg

Variant Type

HA107P

Ligand ID (ChEMBL ID)

CHEMBL539471

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
0.909091

Binding Affinity

  • Conformer 1: -4.1 Kcal/Mol
    Conformer 2: -4.1 Kcal/Mol
    Conformer 3: -4.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.4 Kcal/Mol