Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: IA220T)
& Ligand (ChEMBL ID: CHEMBL3632713)

GUID

https://w3id.org/psnpbind/variant/636/ligand/CHEMBL3632713

PDB ID

4gr0

Variant Type

IA220T

Ligand ID (ChEMBL ID)

CHEMBL3632713

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
0.630769

Binding Affinity

  • Conformer 1: -11.0 Kcal/Mol
    Conformer 2: -10.5 Kcal/Mol
    Conformer 3: -10.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.6 Kcal/Mol