Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: EB121D)
& Ligand (ChEMBL ID: CHEMBL4112729)

GUID

https://w3id.org/psnpbind/variant/511/ligand/CHEMBL4112729

PDB ID

2c3i

Variant Type

EB121D

Ligand ID (ChEMBL ID)

CHEMBL4112729

Ligand Similarity* to the one in the experimentally obtained structure of the 2c3i complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.66055

Binding Affinity

  • Conformer 1: -9.4 Kcal/Mol
    Conformer 2: -8.5 Kcal/Mol
    Conformer 3: -8.2 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.9 Kcal/Mol