Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: DA198H)
& Ligand (ChEMBL ID: CHEMBL333729)

GUID

https://w3id.org/psnpbind/variant/622/ligand/CHEMBL333729

PDB ID

4gr0

Variant Type

DA198H

Ligand ID (ChEMBL ID)

CHEMBL333729

Ligand Similarity* to the one in the experimentally obtained structure of the 4gr0 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.643411

Binding Affinity

  • Conformer 1: -9.5 Kcal/Mol
    Conformer 2: -8.1 Kcal/Mol
    Conformer 3: -7.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.1 Kcal/Mol