Protein-ligand Complex:
Protein (PDB ID: 4gr0 - Variant: TA215S)
& Ligand (ChEMBL ID: CHEMBL1699749)

GUID

https://w3id.org/psnpbind/variant/631/ligand/CHEMBL1699749

PDB ID

4gr0

Variant Type

TA215S

Ligand ID (ChEMBL ID)

CHEMBL1699749

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
0.62069

Binding Affinity

  • Conformer 1: -8.3 Kcal/Mol
    Conformer 2: -8.2 Kcal/Mol
    Conformer 3: -7.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.7 Kcal/Mol