Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: GB50A)
& Ligand (ChEMBL ID: CHEMBL3965060)

GUID

https://w3id.org/psnpbind/variant/501/ligand/CHEMBL3965060

PDB ID

2c3i

Variant Type

GB50A

Ligand ID (ChEMBL ID)

CHEMBL3965060

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
0.8125

Binding Affinity

  • Conformer 1: -9.4 Kcal/Mol
    Conformer 2: -9.2 Kcal/Mol
    Conformer 3: -9.1 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -10.0 Kcal/Mol