Protein-ligand Complex:
Protein (PDB ID: 3utu - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL453529)

GUID

https://w3id.org/psnpbind/variant/728/ligand/CHEMBL453529

PDB ID

3utu

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL453529

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.616822

Binding Affinity

  • Conformer 1: -14.9 Kcal/Mol
    Conformer 2: -14.6 Kcal/Mol
    Conformer 3: -14.6 Kcal/Mol

Binding Affinities Against Other 3utu Variants

GH196E Conformer 1: -16.4 Kcal/Mol
VH17A Conformer 1: -14.5 Kcal/Mol
RH175C Conformer 1: -15.2 Kcal/Mol
RH175L Conformer 1: -14.8 Kcal/Mol
RH175H Conformer 1: -15.2 Kcal/Mol
AH183S Conformer 1: -14.5 Kcal/Mol
GH188R Conformer 1: -15.2 Kcal/Mol
CH191Y Conformer 1: -14.8 Kcal/Mol
CH191S Conformer 1: -14.7 Kcal/Mol
GH193S Conformer 1: -14.6 Kcal/Mol
VH213I Conformer 1: -14.4 Kcal/Mol
HH57R Conformer 1: -12.8 Kcal/Mol
GH216A Conformer 1: -14.8 Kcal/Mol
EH217D Conformer 1: -14.3 Kcal/Mol
GH219D Conformer 1: -16.1 Kcal/Mol
DH221E Conformer 1: -15.1 Kcal/Mol
DH222Y Conformer 1: -14.5 Kcal/Mol
GH226V Conformer 1: -14.9 Kcal/Mol
YH228F Conformer 1: -15.0 Kcal/Mol
RH97Q Conformer 1: -15.7 Kcal/Mol
RH97W Conformer 1: -15.4 Kcal/Mol
RH97P Conformer 1: -14.5 Kcal/Mol
VH138A Conformer 1: -14.7 Kcal/Mol
EH146A Conformer 1: -15.1 Kcal/Mol
TH172S Conformer 1: -14.3 Kcal/Mol
RH173Q Conformer 1: -14.3 Kcal/Mol