› 4ryg

X-ray diffraction
2.65Å resolution

RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR

Released:
DOI: 10.2210/pdb4ryg/pdb
PDB entry 4ryg coloured by chain, front view.
PDB entry 4ryg coloured by chain, side view.
PDB entry 4ryg coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: prime site exploration using an amino linker.
Lorthiois E, Cumin F, Ehrhardt C, Kosaka T, Sellner H, Ostermann N, Francotte E, Wagner T, Maibaum J
Bioorg Med Chem Lett 25 1782-1786 (2015)
PMID: 25782742

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 hexamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133570 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Renin Chains: A, B
Molecule details ›
Chains: A, B
Length: 340 amino acids
Theoretical weight: 37.27 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P00797 (Residues: 67-406; Coverage: 89%)
Gene name: REN
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

4 bound ligands:
Ligand NAG 2 x NAG
Ligand 3ZJ 2 x 3ZJ
Ligand SO4 1 x SO4
Ligand DMS 2 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P213
Unit cell:
a: 141.674Å b: 141.674Å c: 141.674Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.187 0.183 0.222
Expression system: Cricetulus griseus

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