Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: GB50D)
& Ligand (ChEMBL ID: CHEMBL440592)

GUID

https://w3id.org/psnpbind/variant/502/ligand/CHEMBL440592

PDB ID

2c3i

Variant Type

GB50D

Ligand ID (ChEMBL ID)

CHEMBL440592

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
0.621359

Binding Affinity

  • Conformer 1: -11.0 Kcal/Mol
    Conformer 2: -10.2 Kcal/Mol
    Conformer 3: -9.9 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -11.1 Kcal/Mol