Protein-ligand Complex:
Protein (PDB ID: 3jvr - Variant: AA203T)
& Ligand (ChEMBL ID: CHEMBL338448)

GUID

https://w3id.org/psnpbind/variant/10/ligand/CHEMBL338448

PDB ID

3jvr

Variant Type

AA203T

Ligand ID (ChEMBL ID)

CHEMBL338448

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
0.884211

Binding Affinity

  • Conformer 1: -5.5 Kcal/Mol
    Conformer 2: -5.0 Kcal/Mol
    Conformer 3: -4.7 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -4.8 Kcal/Mol