Protein-ligand Complex:
Protein (PDB ID: 2hb1 - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL2022524)

GUID

https://w3id.org/psnpbind/variant/718/ligand/CHEMBL2022524

PDB ID

2hb1

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL2022524

Ligand Similarity* to the one in the experimentally obtained structure of the 2hb1 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.666667

Binding Affinity

  • Conformer 1: -6.4 Kcal/Mol
    Conformer 2: -6.2 Kcal/Mol
    Conformer 3: -6.1 Kcal/Mol

Binding Affinities Against Other 2hb1 Variants

MA258I Conformer 1: -6.0 Kcal/Mol
YA46H Conformer 1: -6.1 Kcal/Mol
AA217T Conformer 1: -5.9 Kcal/Mol
IA219T Conformer 1: -6.1 Kcal/Mol
GA220D Conformer 1: -6.0 Kcal/Mol
SA222A Conformer 1: -6.5 Kcal/Mol
SA222C Conformer 1: -6.4 Kcal/Mol
RA257W Conformer 1: -5.9 Kcal/Mol
RA257Q Conformer 1: -5.9 Kcal/Mol
RA47K Conformer 1: -6.0 Kcal/Mol
DA48Y Conformer 1: -6.6 Kcal/Mol
VA49I Conformer 1: -6.0 Kcal/Mol
RA112G Conformer 1: -6.1 Kcal/Mol
EA115Q Conformer 1: -6.4 Kcal/Mol
KA116R Conformer 1: -6.1 Kcal/Mol
SA118L Conformer 1: -6.1 Kcal/Mol
PA180S Conformer 1: -6.3 Kcal/Mol