Protein-ligand Complex:
Protein (PDB ID: 2weg - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL1898847)

GUID

https://w3id.org/psnpbind/variant/731/ligand/CHEMBL1898847

PDB ID

2weg

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL1898847

Ligand Similarity* to the one in the experimentally obtained structure of the 2weg complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.682353

Binding Affinity

  • Conformer 1: -7.6 Kcal/Mol
    Conformer 2: -7.3 Kcal/Mol
    Conformer 3: -7.2 Kcal/Mol

Binding Affinities Against Other 2weg Variants

LA204Q Conformer 1: -7.5 Kcal/Mol
WA5L Conformer 1: -8.4 Kcal/Mol
LA120F Conformer 1: -8.0 Kcal/Mol
HA122Y Conformer 1: -7.7 Kcal/Mol
VA143I Conformer 1: -8.3 Kcal/Mol
LA144V Conformer 1: -8.1 Kcal/Mol
TA200N Conformer 1: -7.9 Kcal/Mol
LA203P Conformer 1: -8.4 Kcal/Mol
LA204M Conformer 1: -7.9 Kcal/Mol
CA206F Conformer 1: -8.2 Kcal/Mol
NA244S Conformer 1: -7.6 Kcal/Mol
NA67K Conformer 1: -7.8 Kcal/Mol
RA246H Conformer 1: -7.7 Kcal/Mol
RA246C Conformer 1: -7.4 Kcal/Mol
IA91N Conformer 1: -8.9 Kcal/Mol
QA92P Conformer 1: -8.5 Kcal/Mol
HA94Y Conformer 1: -8.8 Kcal/Mol
HA107Y Conformer 1: -8.6 Kcal/Mol
HA107P Conformer 1: -7.6 Kcal/Mol
LA118F Conformer 1: -7.6 Kcal/Mol
LA118I Conformer 1: -8.1 Kcal/Mol