› 5mon

Hybrid

Joint X-ray/neutron structure of cationic trypsin in complex with 2-aminopyridine

Released:
DOI: 10.2210/pdb5mon/pdb
PDB entry 5mon coloured by chain, front view.
PDB entry 5mon coloured by chain, side view.
PDB entry 5mon coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Schiebel J, Gaspari R, Sandner A, Ngo K, Gerber HD, Cavalli A, Ostermann A, Heine A, Klebe G
Angew Chem Int Ed Engl 56 4887-4890 (2017)
PMID: 28371253

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133319 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
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

Ligands and Environments

4 bound ligands:
Ligand CA 1 x CA
Ligand 2AP 1 x 2AP
Ligand SO4 1 x SO4
Ligand DOD 161 x DOD
No modified residues

Experiments and Validation Details

Experimental Method: Neutron Diffraction, X-ray diffraction
X-ray source: PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2), FRM II BEAMLINE BIODIFF
Spacegroup: P212121
Unit cell:
a: 54.989Å b: 58.537Å c: 67.618Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.099 0.099 0.104

Quick links

Citations

6 citation in other articles

Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Schiebel et al. (2018)
5 more

3 mentions without citation

Rape treatment outcome research: empirical findings and state of the literature.
Vickerman et al. (2009)
2 more