Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: NA211K)
& Ligand (ChEMBL ID: CHEMBL84100)

GUID

https://w3id.org/psnpbind/variant/625/ligand/CHEMBL84100

PDB ID

4gr0

Variant Type

NA211K

Ligand ID (ChEMBL ID)

CHEMBL84100

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
0.616071

Binding Affinity

  • Conformer 1: -8.3 Kcal/Mol
    Conformer 2: -8.0 Kcal/Mol
    Conformer 3: -7.8 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.7 Kcal/Mol