Protein-ligand Complex:
Protein (PDB ID: 4wiv - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL3770565)

GUID

https://w3id.org/psnpbind/variant/722/ligand/CHEMBL3770565

PDB ID

4wiv

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL3770565

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
0.630719

Binding Affinity

  • Conformer 1: -8.3 Kcal/Mol
    Conformer 2: -8.0 Kcal/Mol
    Conformer 3: -7.3 Kcal/Mol

Binding Affinities Against Other 4wiv Variants

AA89V Conformer 1: -8.5 Kcal/Mol
KA91R Conformer 1: -8.7 Kcal/Mol