Protein-ligand Complex:
Protein (PDB ID: 3pxf - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL4089056)

GUID

https://w3id.org/psnpbind/variant/714/ligand/CHEMBL4089056

PDB ID

3pxf

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL4089056

Ligand Similarity* to the one in the experimentally obtained structure of the 3pxf complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.682028

Binding Affinity

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

Binding Affinities Against Other 3pxf Variants

RA36L Conformer 1: -9.7 Kcal/Mol
RA36H Conformer 1: -9.2 Kcal/Mol
IA52T Conformer 1: -9.1 Kcal/Mol
DA68N Conformer 1: -8.5 Kcal/Mol
IA70L Conformer 1: -9.4 Kcal/Mol
IA70T Conformer 1: -9.3 Kcal/Mol
YA77H Conformer 1: -9.4 Kcal/Mol
VA79G Conformer 1: -10.0 Kcal/Mol
VA154I Conformer 1: -8.5 Kcal/Mol