› 8bt7

X-ray diffraction
1.4Å resolution

Notum Inhibitor ARUK3004903

Released:
DOI: 10.2210/pdb8bt7/pdb
PDB entry 8bt7 coloured by chain, front view.
PDB entry 8bt7 coloured by chain, side view.
PDB entry 8bt7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Atkinson BN, Willis NJ, Zhao Y, Patel C, Frew S, Costelloe K, Magno L, Svensson F, Jones EY, Fish PV
OpenAccess logo Eur J Med Chem 251 115132 (2023)
PMID: 36934521

Function and Biology Details

Reaction catalysed: 
[Wnt]-O-(9Z)-hexadec-9-enoyl-L-serine + H(2)O = [Wnt]-L-serine + (9Z)-hexadec-9-enoate
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-180133 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Palmitoleoyl-protein carboxylesterase NOTUM Chain: A
Molecule details ›
Chain: A
Length: 383 amino acids
Theoretical weight: 43.57 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
UniProt:
  • Canonical: Q6P988 (Residues: 81-451; Coverage: 78%)
Gene names: NOTUM, OK/SW-CL.30
Sequence domains: Pectinacetylesterase

Ligands and Environments

5 bound ligands:
Ligand NAG 1 x NAG
Ligand SO4 5 x SO4
Ligand DMS 1 x DMS
Ligand EDO 6 x EDO
Ligand RL6 1 x RL6
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P212121
Unit cell:
a: 59.779Å b: 71.75Å c: 78.041Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.179 0.177 0.21
Expression system: Homo sapiens

Quick links

Citations

1 citations in other articles

Accurate structure prediction of biomolecular interactions with AlphaFold 3.
Abramson et al. (2024)