Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: DA198N)
& Ligand (ChEMBL ID: CHEMBL339903)

GUID

https://w3id.org/psnpbind/variant/621/ligand/CHEMBL339903

PDB ID

4gr0

Variant Type

DA198N

Ligand ID (ChEMBL ID)

CHEMBL339903

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
0.608696

Binding Affinity

  • Conformer 1: -7.0 Kcal/Mol
    Conformer 2: -6.1 Kcal/Mol
    Conformer 3: -6.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.9 Kcal/Mol