Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: LB120R)
& Ligand (ChEMBL ID: CHEMBL601590)

GUID

https://w3id.org/psnpbind/variant/510/ligand/CHEMBL601590

PDB ID

2c3i

Variant Type

LB120R

Ligand ID (ChEMBL ID)

CHEMBL601590

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
0.653465

Binding Affinity

  • Conformer 1: -8.9 Kcal/Mol
    Conformer 2: -8.9 Kcal/Mol
    Conformer 3: -8.6 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -9.5 Kcal/Mol