› 2jew

X-ray diffraction
1.4Å resolution

Crystal structure of ((2S)-5-amino-2-((1-n-propyl-1H-imidazol-4-yl) methyl)pentanoic acid) UK396,082 a TAFIa inhibitor, Bound to Activated Porcine Pancreatic carboxypeptidaseB

Released:
DOI: 10.2210/pdb2jew/pdb
PDB entry 2jew coloured by chain, front view.
PDB entry 2jew coloured by chain, side view.
PDB entry 2jew coloured by chain, top view.
Source organism: Sus scrofa
Primary publication:
Discovery of potent & selective inhibitors of activated thrombin-activatable fibrinolysis inhibitor for the treatment of thrombosis.
Bunnage ME, Blagg J, Steele J, Owen DR, Allerton C, McElroy AB, Miller D, Ringer T, Butcher K, Beaumont K, Evans K, Gray AJ, Holland SJ, Feeder N, Moore RS, Brown DG
J Med Chem 50 6095-103 (2007)
PMID: 17990866

Function and Biology Details

Reaction catalysed: 
Preferential release of a C-terminal lysine or arginine amino acid.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140836 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carboxypeptidase B Chain: A
Molecule details ›
Chain: A
Length: 306 amino acids
Theoretical weight: 34.74 KDa
Source organism: Sus scrofa
UniProt:
  • Canonical: P09955 (Residues: 111-416; Coverage: 76%)
Gene names: CPB, CPB1
Sequence domains: Zinc carboxypeptidase
Structure domains: Zn peptidases

Ligands and Environments

2 bound ligands:
Ligand ZN 2 x ZN
Ligand 720 1 x 720
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-2
Spacegroup: P41212
Unit cell:
a: 84.09Å b: 84.09Å c: 92.82Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.19 0.21

Quick links

Citations

7 review citations

Dissecting fibrosis: therapeutic insights from the small-molecule toolbox.
Nanthakumar et al. (2015)
6 more

1 mention without citation

Structural basis for the recognition of muramyltripeptide by Helicobacter pylori Csd4, a D,L-carboxypeptidase controlling the helical cell shape.
Kim et al. (2014)