Protein-ligand Complex:
Protein (PDB ID: 4dli - Variant: EA192Q)
& Ligand (ChEMBL ID: CHEMBL4071711)

GUID

https://w3id.org/psnpbind/variant/671/ligand/CHEMBL4071711

PDB ID

4dli

Variant Type

EA192Q

Ligand ID (ChEMBL ID)

CHEMBL4071711

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.591667

Binding Affinity

  • Conformer 1: -7.1 Kcal/Mol
    Conformer 2: -7.0 Kcal/Mol
    Conformer 3: -7.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.3 Kcal/Mol