Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: IA16T)
& Ligand (ChEMBL ID: CHEMBL2141785)

GUID

https://w3id.org/psnpbind/variant/189/ligand/CHEMBL2141785

PDB ID

4crc

Variant Type

IA16T

Ligand ID (ChEMBL ID)

CHEMBL2141785

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
0.673469

Binding Affinity

  • Conformer 1: -6.8 Kcal/Mol
    Conformer 2: -6.6 Kcal/Mol
    Conformer 3: -6.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.5 Kcal/Mol