Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: PB63L)
& Ligand (ChEMBL ID: CHEMBL549094)

GUID

https://w3id.org/psnpbind/variant/507/ligand/CHEMBL549094

PDB ID

2c3i

Variant Type

PB63L

Ligand ID (ChEMBL ID)

CHEMBL549094

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
0.741573

Binding Affinity

  • Conformer 1: -9.1 Kcal/Mol
    Conformer 2: -9.1 Kcal/Mol
    Conformer 3: -9.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.7 Kcal/Mol