Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: PA225S)
& Ligand (ChEMBL ID: CHEMBL3689562)

GUID

https://w3id.org/psnpbind/variant/233/ligand/CHEMBL3689562

PDB ID

4crc

Variant Type

PA225S

Ligand ID (ChEMBL ID)

CHEMBL3689562

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.625

Binding Affinity

  • Conformer 1: -7.4 Kcal/Mol
    Conformer 2: -7.2 Kcal/Mol
    Conformer 3: -7.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.4 Kcal/Mol