Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: AA56V)
& Ligand (ChEMBL ID: CHEMBL4116982)

GUID

https://w3id.org/psnpbind/variant/199/ligand/CHEMBL4116982

PDB ID

4crc

Variant Type

AA56V

Ligand ID (ChEMBL ID)

CHEMBL4116982

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
0.66

Binding Affinity

  • Conformer 1: -6.5 Kcal/Mol
    Conformer 2: -6.4 Kcal/Mol
    Conformer 3: -6.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.3 Kcal/Mol