› 4abe

X-ray diffraction
1.3Å resolution

Fragments bound to bovine trypsin for the SAMPL challenge

Released:
DOI: 10.2210/pdb4abe/pdb
PDB entry 4abe coloured by chain, front view.
PDB entry 4abe coloured by chain, side view.
PDB entry 4abe coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
The DINGO dataset: a comprehensive set of data for the SAMPL challenge.
Newman J, Dolezal O, Fazio V, Caradoc-Davies T, Peat TS
J Comput Aided Mol Des 26 497-503 (2012)
PMID: 22187139

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

6 bound ligands:
Ligand SO4 2 x SO4
Ligand CA 1 x CA
Ligand EDO 5 x EDO
Ligand 913 1 x 913
Ligand DMS 1 x DMS
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: P212121
Unit cell:
a: 54.37Å b: 58.648Å c: 66.453Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.151 0.15 0.171

Quick links

Citations

1 review citation

Blind prediction of HIV integrase binding from the SAMPL4 challenge.
Mobley et al. (2014)
5 other articles