Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL54379)

GUID

https://w3id.org/psnpbind/variant/709/ligand/CHEMBL54379

PDB ID

3jvr

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL54379

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.754902

Binding Affinity

  • Conformer 1: -5.3 Kcal/Mol
    Conformer 2: -4.6 Kcal/Mol
    Conformer 3: -4.5 Kcal/Mol

Binding Affinities Against Other 3jvr Variants

LA92F Conformer 1: -5.3 Kcal/Mol
AA203T Conformer 1: -6.4 Kcal/Mol
FA93V Conformer 1: -7.0 Kcal/Mol
IA96V Conformer 1: -7.0 Kcal/Mol
GA101C Conformer 1: -4.7 Kcal/Mol
GA101S Conformer 1: -7.1 Kcal/Mol
IA196T Conformer 1: -5.7 Kcal/Mol
VA197A Conformer 1: -6.7 Kcal/Mol
AA200G Conformer 1: -5.3 Kcal/Mol
MA201V Conformer 1: -7.0 Kcal/Mol