Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: GB50A)
& Ligand (ChEMBL ID: CHEMBL597902)

GUID

https://w3id.org/psnpbind/variant/501/ligand/CHEMBL597902

PDB ID

2c3i

Variant Type

GB50A

Ligand ID (ChEMBL ID)

CHEMBL597902

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
0.614754

Binding Affinity

  • Conformer 1: -7.9 Kcal/Mol
    Conformer 2: -7.7 Kcal/Mol
    Conformer 3: -7.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.6 Kcal/Mol