Protein-ligand Complex:
Protein (PDB ID: 3up2 - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL244629)

GUID

https://w3id.org/psnpbind/variant/729/ligand/CHEMBL244629

PDB ID

3up2

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL244629

Ligand Similarity* to the one in the experimentally obtained structure of the 3up2 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.644628

Binding Affinity

  • Conformer 1: -8.0 Kcal/Mol
    Conformer 2: -7.7 Kcal/Mol
    Conformer 3: -7.6 Kcal/Mol

Binding Affinities Against Other 3up2 Variants

RA220G Conformer 1: -8.1 Kcal/Mol
RA137C Conformer 1: -8.2 Kcal/Mol
AA213G Conformer 1: -8.0 Kcal/Mol
AA213V Conformer 1: -8.7 Kcal/Mol
LA215P Conformer 1: -7.7 Kcal/Mol
LA215R Conformer 1: -9.0 Kcal/Mol
KA258N Conformer 1: -8.4 Kcal/Mol
KA258E Conformer 1: -8.7 Kcal/Mol
KA258T Conformer 1: -8.2 Kcal/Mol
RA137G Conformer 1: -8.3 Kcal/Mol
RA137H Conformer 1: -8.2 Kcal/Mol
GA140A Conformer 1: -9.1 Kcal/Mol
GA140D Conformer 1: -8.7 Kcal/Mol
NA146S Conformer 1: -7.8 Kcal/Mol
LA149M Conformer 1: -8.4 Kcal/Mol
KA162T Conformer 1: -8.2 Kcal/Mol
YA212C Conformer 1: -8.2 Kcal/Mol