Protein-ligand Complex:
Protein (PDB ID: 3u9q - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL2042805)

GUID

https://w3id.org/psnpbind/variant/720/ligand/CHEMBL2042805

PDB ID

3u9q

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL2042805

Ligand Similarity* to the one in the experimentally obtained structure of the 3u9q complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.986301

Binding Affinity

  • Conformer 1: -6.5 Kcal/Mol
    Conformer 2: -6.3 Kcal/Mol
    Conformer 3: -6.2 Kcal/Mol

Binding Affinities Against Other 3u9q Variants

RA280H Conformer 1: -8.2 Kcal/Mol
RA280C Conformer 1: -8.5 Kcal/Mol
VA322G Conformer 1: -6.9 Kcal/Mol
LA353V Conformer 1: -6.5 Kcal/Mol
RA357Q Conformer 1: -7.3 Kcal/Mol
FA360L Conformer 1: -6.5 Kcal/Mol
GA361S Conformer 1: -6.5 Kcal/Mol
VA450M Conformer 1: -6.5 Kcal/Mol
VA450G Conformer 1: -6.8 Kcal/Mol
LA465F Conformer 1: -6.3 Kcal/Mol
HA466Y Conformer 1: -6.6 Kcal/Mol
HA466P Conformer 1: -7.1 Kcal/Mol
RA280L Conformer 1: -6.8 Kcal/Mol
GA284S Conformer 1: -6.1 Kcal/Mol
QA286P Conformer 1: -5.8 Kcal/Mol
RA288C Conformer 1: -8.3 Kcal/Mol
RA288H Conformer 1: -8.0 Kcal/Mol
VA290M Conformer 1: -7.9 Kcal/Mol
VA322I Conformer 1: -6.4 Kcal/Mol