› 5sy3

X-ray diffraction
2.3Å resolution

Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors

Released:
DOI: 10.2210/pdb5sy3/pdb
PDB entry 5sy3 coloured by chain, front view.
PDB entry 5sy3 coloured by chain, side view.
PDB entry 5sy3 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Imaeda Y, Tawada M, Suzuki S, Tomimoto M, Kondo M, Tarui N, Sanada T, Kanagawa R, Snell G, Behnke CA, Kubo K, Kuroita T
Bioorg Med Chem 24 5771-5780 (2016)
PMID: 27687967

Function and Biology Details

Reaction catalysed: 
Cleavage of Leu-|- bond in angiotensinogen to generate angiotensin I.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric
homo trimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133569 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Renin Chains: A, B
Molecule details ›
Chains: A, B
Length: 339 amino acids
Theoretical weight: 37.15 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
UniProt:
  • Canonical: P00797 (Residues: 68-406; Coverage: 89%)
Gene name: REN
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
5 bound ligands:
Ligand NAG 1 x NAG
Ligand 74Z 1 x 74Z
Ligand DMS 12 x DMS
Ligand PEG 2 x PEG
Ligand 1PE 2 x 1PE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P213
Unit cell:
a: 139.192Å b: 139.192Å c: 139.192Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.194 0.192 0.237
Expression system: Homo sapiens

Quick links

Citations

2 citation in other articles

Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor.
Imaeda et al. (2016)
1 more