Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: IA196T)
& Ligand (ChEMBL ID: CHEMBL2005828)

GUID

https://w3id.org/psnpbind/variant/6/ligand/CHEMBL2005828

PDB ID

3jvr

Variant Type

IA196T

Ligand ID (ChEMBL ID)

CHEMBL2005828

Ligand Similarity* to the one in the experimentally obtained structure of the 3jvr complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.64

Binding Affinity

  • Conformer 1: -7.1 Kcal/Mol
    Conformer 2: -7.0 Kcal/Mol
    Conformer 3: -6.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -6.5 Kcal/Mol