Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL442619)

GUID

https://w3id.org/psnpbind/variant/716/ligand/CHEMBL442619

PDB ID

4jia

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL442619

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
0.607407

Binding Affinity

  • Conformer 1: -10.0 Kcal/Mol
    Conformer 2: -9.9 Kcal/Mol
    Conformer 3: -9.5 Kcal/Mol

Binding Affinities Against Other 4jia Variants

KA857N Conformer 1: -9.4 Kcal/Mol
KA857Q Conformer 1: -9.0 Kcal/Mol
KA912E Conformer 1: -9.8 Kcal/Mol
PA933Q Conformer 1: -10.0 Kcal/Mol
GA935R Conformer 1: -8.5 Kcal/Mol
KA943E Conformer 1: -10.2 Kcal/Mol