Protein-ligand Complex:
Protein (PDB ID: 4dli - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL4060787)

GUID

https://w3id.org/psnpbind/variant/725/ligand/CHEMBL4060787

PDB ID

4dli

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL4060787

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
0.62037

Binding Affinity

  • Conformer 1: -6.7 Kcal/Mol
    Conformer 2: -6.6 Kcal/Mol
    Conformer 3: -6.4 Kcal/Mol

Binding Affinities Against Other 4dli Variants

PA191S Conformer 1: -7.0 Kcal/Mol
EA192Q Conformer 1: -6.6 Kcal/Mol
VA239L Conformer 1: -6.5 Kcal/Mol
VA239F Conformer 1: -6.7 Kcal/Mol
VA239I Conformer 1: -6.8 Kcal/Mol
KA248N Conformer 1: -7.2 Kcal/Mol
SA252L Conformer 1: -7.5 Kcal/Mol
EA253G Conformer 1: -6.9 Kcal/Mol