Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: GA935R)
& Ligand (ChEMBL ID: CHEMBL2057749)

GUID

https://w3id.org/psnpbind/variant/32/ligand/CHEMBL2057749

PDB ID

4jia

Variant Type

GA935R

Ligand ID (ChEMBL ID)

CHEMBL2057749

Ligand Similarity* to the one in the experimentally obtained structure of the 4jia complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.614173

Binding Affinity

  • Conformer 1: -12.2 Kcal/Mol
    Conformer 2: -11.7 Kcal/Mol
    Conformer 3: -10.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.5 Kcal/Mol