Protein-ligand Complex:
Protein (PDB ID: 4wiv - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL2106922)

GUID

https://w3id.org/psnpbind/variant/722/ligand/CHEMBL2106922

PDB ID

4wiv

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL2106922

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.675325

Binding Affinity

  • Conformer 1: -4.5 Kcal/Mol
    Conformer 2: -4.5 Kcal/Mol
    Conformer 3: -4.3 Kcal/Mol

Binding Affinities Against Other 4wiv Variants

AA89V Conformer 1: -4.4 Kcal/Mol
KA91R Conformer 1: -4.8 Kcal/Mol