Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: FA317C)
& Ligand (ChEMBL ID: CHEMBL3977043)

GUID

https://w3id.org/psnpbind/variant/54/ligand/CHEMBL3977043

PDB ID

4twp

Variant Type

FA317C

Ligand ID (ChEMBL ID)

CHEMBL3977043

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.726257

Binding Affinity

  • Conformer 1: -9.5 Kcal/Mol
    Conformer 2: -9.2 Kcal/Mol
    Conformer 3: -9.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.7 Kcal/Mol