› 1j17

X-ray diffraction
2Å resolution

FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH RAT TRYPSIN MUTANT X99/175/190RT

Released:
DOI: 10.2210/pdb1j17/pdb
PDB entry 1j17 coloured by chain, front view.
PDB entry 1j17 coloured by chain, side view.
PDB entry 1j17 coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Reconstructing the binding site of factor Xa in trypsin reveals ligand-induced structural plasticity.
Reyda S, Sohn C, Klebe G, Rall K, Ullmann D, Jakubke HD, Stubbs MT
J Mol Biol 325 963-77 (2003)
PMID: 12527302

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133396 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Anionic trypsin-2 Chain: T
Molecule details ›
Chain: T
Length: 223 amino acids
Theoretical weight: 23.84 KDa
Source organism: Rattus norvegicus
Expression system: Saccharomyces cerevisiae
UniProt:
  • Canonical: P00763 (Residues: 24-246; Coverage: 97%)
Gene names: Prss2, Try2
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases

Ligands and Environments

3 bound ligands:
Ligand CA 1 x CA
Ligand SO4 1 x SO4
Ligand ZEN 1 x ZEN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: I23
Unit cell:
a: 124.78Å b: 124.78Å c: 124.78Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.183 0.183 not available
Expression system: Saccharomyces cerevisiae

Quick links

Citations

2 review citations

Virtual ligand screening: strategies, perspectives and limitations.
Klebe G. (2006)
1 more

1 mention without citation

A knowledge-guided strategy for improving the accuracy of scoring functions in binding affinity prediction.
Cheng et al. (2010)