Protein-ligand Complex:
Protein (PDB ID: 4e5w - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL3786284)

GUID

https://w3id.org/psnpbind/variant/708/ligand/CHEMBL3786284

PDB ID

4e5w

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL3786284

Ligand Similarity* to the one in the experimentally obtained structure of the 4e5w complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.613636

Binding Affinity

  • Conformer 1: -8.1 Kcal/Mol
    Conformer 2: -7.1 Kcal/Mol
    Conformer 3: -7.0 Kcal/Mol

Binding Affinities Against Other 4e5w Variants

RA879C Conformer 1: -8.0 Kcal/Mol
KA888Q Conformer 1: -8.3 Kcal/Mol
VA889I Conformer 1: -8.6 Kcal/Mol
FA958C Conformer 1: -7.6 Kcal/Mol
SA961L Conformer 1: -8.5 Kcal/Mol
AA1006T Conformer 1: -7.7 Kcal/Mol
GA1023S Conformer 1: -8.4 Kcal/Mol
PA1044S Conformer 1: -8.3 Kcal/Mol
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