Protein-ligand Complex:
Protein (PDB ID: 4dli - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL3909939)

GUID

https://w3id.org/psnpbind/variant/725/ligand/CHEMBL3909939

PDB ID

4dli

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL3909939

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
0.63388

Binding Affinity

  • Conformer 1: -9.2 Kcal/Mol
    Conformer 2: -8.9 Kcal/Mol
    Conformer 3: -8.7 Kcal/Mol

Binding Affinities Against Other 4dli Variants

PA191S Conformer 1: -8.6 Kcal/Mol
EA192Q Conformer 1: -9.4 Kcal/Mol
VA239L Conformer 1: -9.3 Kcal/Mol
VA239F Conformer 1: -8.3 Kcal/Mol
VA239I Conformer 1: -9.2 Kcal/Mol
KA248N Conformer 1: -9.4 Kcal/Mol
SA252L Conformer 1: -8.0 Kcal/Mol
EA253G Conformer 1: -9.3 Kcal/Mol