› 6uh4

X-ray diffraction
3.51Å resolution

B. theta Bile Salt Hydrolase with covalent inhibitor

Released:
DOI: 10.2210/pdb6uh4/pdb
PDB entry 6uh4 coloured by chain, front view.
PDB entry 6uh4 coloured by chain, side view.
PDB entry 6uh4 coloured by chain, top view.
Source organism: Bacteroides thetaiotaomicron
Primary publication:
Development of a covalent inhibitor of gut bacterial bile salt hydrolases.
Adhikari AA, Seegar TCM, Ficarro SB, McCurry MD, Ramachandran D, Yao L, Chaudhari SN, Ndousse-Fetter S, Banks AS, Marto JA, Blacklow SC, Devlin AS
OpenAccess logo Nat Chem Biol 16 318-326 (2020)
PMID: 32042200

Function and Biology Details

Reaction catalysed: 
3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholan-24-oylglycine + H(2)O = 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholanate + glycine
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-102566 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Choloylglycine hydrolase/NAAA C-terminal domain-containing protein Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 336 amino acids
Theoretical weight: 37.96 KDa
Source organism: Bacteroides thetaiotaomicron
Expression system: Escherichia coli
UniProt:
  • Canonical: A0A0P0ENF5 (Residues: 26-352; Coverage: 100%)
Gene names: GAN59_06275, GAN91_09215, KQP59_24205, NXV24_22470
Sequence domains: Linear amide C-N hydrolases, choloylglycine hydrolase family

Ligands and Environments

1 bound ligand:
Ligand QC7 1 x QC7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-C
Spacegroup: P21212
Unit cell:
a: 98.58Å b: 99.52Å c: 162.12Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.248 0.238 0.292
Expression system: Escherichia coli

Quick links

Citations

20 review citations

Review: microbial transformations of human bile acids.
Guzior et al. (2021)
19 more

1 mention without citation

Development of a covalent inhibitor of gut bacterial bile salt hydrolases.
Adhikari et al. (2020)