Protein-ligand Complex:
Protein (PDB ID: 4jia - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL548225)

GUID

https://w3id.org/psnpbind/variant/716/ligand/CHEMBL548225

PDB ID

4jia

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL548225

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
0.607143

Binding Affinity

  • Conformer 1: -4.0 Kcal/Mol
    Conformer 2: -3.8 Kcal/Mol
    Conformer 3: -3.8 Kcal/Mol

Binding Affinities Against Other 4jia Variants

KA857N Conformer 1: -4.0 Kcal/Mol
KA857Q Conformer 1: -3.9 Kcal/Mol
KA912E Conformer 1: -3.9 Kcal/Mol
PA933Q Conformer 1: -4.0 Kcal/Mol
GA935R Conformer 1: -4.0 Kcal/Mol
KA943E Conformer 1: -3.9 Kcal/Mol