Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: GB50A)
& Ligand (ChEMBL ID: CHEMBL158671)

GUID

https://w3id.org/psnpbind/variant/501/ligand/CHEMBL158671

PDB ID

2c3i

Variant Type

GB50A

Ligand ID (ChEMBL ID)

CHEMBL158671

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
0.613208

Binding Affinity

  • Conformer 1: -8.7 Kcal/Mol
    Conformer 2: -8.4 Kcal/Mol
    Conformer 3: -8.3 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.8 Kcal/Mol