Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: IA180V)
& Ligand (ChEMBL ID: CHEMBL21182)

GUID

https://w3id.org/psnpbind/variant/616/ligand/CHEMBL21182

PDB ID

4gr0

Variant Type

IA180V

Ligand ID (ChEMBL ID)

CHEMBL21182

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
0.691667

Binding Affinity

  • Conformer 1: -6.8 Kcal/Mol
    Conformer 2: -6.7 Kcal/Mol
    Conformer 3: -6.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.2 Kcal/Mol