Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: SB51W)
& Ligand (ChEMBL ID: CHEMBL1796592)

GUID

https://w3id.org/psnpbind/variant/504/ligand/CHEMBL1796592

PDB ID

2c3i

Variant Type

SB51W

Ligand ID (ChEMBL ID)

CHEMBL1796592

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
0.672043

Binding Affinity

  • Conformer 1: -7.1 Kcal/Mol
    Conformer 2: -6.8 Kcal/Mol
    Conformer 3: -6.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -7.5 Kcal/Mol