Protein-ligand Complex:
Protein (PDB ID: 3b27 - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL450843)

GUID

https://w3id.org/psnpbind/variant/710/ligand/CHEMBL450843

PDB ID

3b27

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL450843

Ligand Similarity* to the one in the experimentally obtained structure of the 3b27 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.651515

Binding Affinity

  • Conformer 1: -6.1 Kcal/Mol
    Conformer 2: -5.8 Kcal/Mol
    Conformer 3: -5.7 Kcal/Mol

Binding Affinities Against Other 3b27 Variants

KA58R Conformer 1: -6.2 Kcal/Mol
LA48P Conformer 1: -6.1 Kcal/Mol
TA94I Conformer 1: -6.0 Kcal/Mol
LA107V Conformer 1: -6.3 Kcal/Mol
TA149A Conformer 1: -5.9 Kcal/Mol
TA149I Conformer 1: -5.9 Kcal/Mol
IA151M Conformer 1: -6.0 Kcal/Mol
IA151V Conformer 1: -5.9 Kcal/Mol
TA152I Conformer 1: -6.2 Kcal/Mol
TA152A Conformer 1: -6.0 Kcal/Mol
HA154R Conformer 1: -6.1 Kcal/Mol
HA154Y Conformer 1: -6.1 Kcal/Mol
IA49V Conformer 1: -6.0 Kcal/Mol
VA186I Conformer 1: -6.2 Kcal/Mol
IA59M Conformer 1: -6.1 Kcal/Mol
IA59L Conformer 1: -6.0 Kcal/Mol
IA59V Conformer 1: -5.9 Kcal/Mol
IA59T Conformer 1: -6.1 Kcal/Mol
IA91V Conformer 1: -6.1 Kcal/Mol
VA92M Conformer 1: -6.0 Kcal/Mol