Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: PA225S)
& Ligand (ChEMBL ID: CHEMBL1173640)

GUID

https://w3id.org/psnpbind/variant/233/ligand/CHEMBL1173640

PDB ID

4crc

Variant Type

PA225S

Ligand ID (ChEMBL ID)

CHEMBL1173640

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
0.688889

Binding Affinity

  • Conformer 1: -7.0 Kcal/Mol
    Conformer 2: -6.6 Kcal/Mol
    Conformer 3: -6.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.8 Kcal/Mol