Protein-ligand Complex:
Protein (PDB ID: 1owh - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL130817)

GUID

https://w3id.org/psnpbind/variant/726/ligand/CHEMBL130817

PDB ID

1owh

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL130817

Ligand Similarity* to the one in the experimentally obtained structure of the 1owh complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.637681

Binding Affinity

  • Conformer 1: -6.3 Kcal/Mol
    Conformer 2: -6.1 Kcal/Mol
    Conformer 3: -5.8 Kcal/Mol

Binding Affinities Against Other 1owh Variants

AA198P Conformer 1: -6.1 Kcal/Mol
TA204R Conformer 1: -6.3 Kcal/Mol
QA208L Conformer 1: -6.3 Kcal/Mol
GA209V Conformer 1: -6.4 Kcal/Mol
GA209E Conformer 1: -6.3 Kcal/Mol
GA209R Conformer 1: -6.1 Kcal/Mol
GA212E Conformer 1: -6.5 Kcal/Mol
GA213E Conformer 1: -6.5 Kcal/Mol
IA228V Conformer 1: -6.3 Kcal/Mol
WA231L Conformer 1: -6.3 Kcal/Mol
IA2F Conformer 1: -6.4 Kcal/Mol
RA233H Conformer 1: -6.3 Kcal/Mol
RA233L Conformer 1: -6.4 Kcal/Mol
RA233C Conformer 1: -6.3 Kcal/Mol
CA235S Conformer 1: -6.9 Kcal/Mol
AA236T Conformer 1: -6.4 Kcal/Mol
KA240M Conformer 1: -6.5 Kcal/Mol
GA242V Conformer 1: -6.1 Kcal/Mol
VA243I Conformer 1: -6.2 Kcal/Mol
VA32M Conformer 1: -6.3 Kcal/Mol
CA34S Conformer 1: -6.3 Kcal/Mol
CA34Y Conformer 1: -6.6 Kcal/Mol
TA53A Conformer 1: -6.0 Kcal/Mol
HA54P Conformer 1: -6.2 Kcal/Mol
FA56C Conformer 1: -6.2 Kcal/Mol
IA2T Conformer 1: -6.0 Kcal/Mol
FA56L Conformer 1: -6.3 Kcal/Mol
IA57V Conformer 1: -6.0 Kcal/Mol
AA101T Conformer 1: -6.1 Kcal/Mol
LA104H Conformer 1: -6.0 Kcal/Mol
DA109N Conformer 1: -6.1 Kcal/Mol
IA149N Conformer 1: -6.5 Kcal/Mol
KA154E Conformer 1: -6.6 Kcal/Mol
SA157Y Conformer 1: -6.6 Kcal/Mol
YA162H Conformer 1: -6.4 Kcal/Mol
AA197V Conformer 1: -6.6 Kcal/Mol
IA2S Conformer 1: -6.1 Kcal/Mol