› 4abi

X-ray diffraction
1.55Å resolution

Co-complex structure of bovine trypsin with a modified Bowman-Birk inhibitor (PtA)SFTI-1(1,14), that was 1,4-disubstituted with a 1,2,3- trizol to mimic a trans amide bond

Released:
DOI: 10.2210/pdb4abi/pdb
PDB entry 4abi coloured by chain, front view.
PDB entry 4abi coloured by chain, side view.
PDB entry 4abi coloured by chain, top view.
Source organisms:
Primary publication:
Braces for the peptide backbone: insights into structure-activity relationships of protease inhibitor mimics with locked amide conformations.
Tischler M, Nasu D, Empting M, Schmelz S, Heinz DW, Rottmann P, Kolmar H, Buntkowsky G, Tietze D, Avrutina O
Angew Chem Int Ed Engl 51 3708-12 (2012)
PMID: 22374650

Function and Biology Details

Reaction catalysed: 
Preferential cleavage: Arg-|-, Lys-|-.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133355 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Serine protease 1 Chain: A
Molecule details ›
Chain: A
Length: 223 amino acids
Theoretical weight: 23.32 KDa
Source organism: Bos taurus
UniProt:
  • Canonical: P00760 (Residues: 24-246; Coverage: 97%)
Gene names: PRSS1, TRP1, TRY1, TRYP1
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases
Trypsin inhibitor 1 Chain: B
Molecule details ›
Chain: B
Length: 13 amino acids
Theoretical weight: 1.53 KDa
Source organism: synthetic construct
Expression system: Not provided
UniProt:
  • Canonical: Q4GWU5 (Residues: 40-53; Coverage: 42%)
Gene name: sfti1

Ligands and Environments

4 bound ligands:
Ligand CA 1 x CA
Ligand DMF 3 x DMF
Ligand GOL 7 x GOL
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 61.1Å b: 63.2Å c: 69.9Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.192 0.19 0.22
Expression system: Not provided

Quick links

Citations

4 review citations

Macrocyclization strategies for cyclic peptides and peptidomimetics.
Bechtler et al. (2021)
3 more