› 4s1g

X-ray diffraction
2.1Å resolution

Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium

Released:
DOI: 10.2210/pdb4s1g/pdb
PDB entry 4s1g coloured by chain, front view.
PDB entry 4s1g coloured by chain, side view.
PDB entry 4s1g coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors.
McKittrick BA, Caldwell JP, Bara T, Boykow G, Chintala M, Clader J, Czarniecki M, Courneya B, Duffy R, Fleming L, Giessert R, Greenlee WJ, Heap C, Hong L, Huang Y, Iserloh U, Josien H, Khan T, Korfmacher W, Liang X, Mazzola R, Mitra S, Moore K, Orth P, Rajagopalan M, Roy S, Sakwa S, Strickland C, Vaccaro H, Voigt J, Wang H, Wong J, Zhang R, Zych A
Bioorg Med Chem Lett 25 1592-6 (2015)
PMID: 25728416

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 (preferred)
homo hexamer
Assembly name:
PDBe Complex ID:
PDB-CPX-133565 (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: Homo sapiens
UniProt:
  • Canonical: P00797 (Residues: 67-406; Coverage: 89%)
Gene name: REN
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

2 bound ligands:
Ligand NAG 2 x NAG
Ligand 43T 2 x 43T
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P213
Unit cell:
a: 141.63Å b: 141.63Å c: 141.63Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.212 0.211 0.226
Expression system: Homo sapiens

Quick links

Citations

2 review citations

Development and Structural Modification of BACE1 Inhibitors.
Gu et al. (2016)
1 more

2 mentions without citation

The Invention of WM382, a Highly Potent PMIX/X Dual Inhibitor toward the Treatment of Malaria.
de Lera Ruiz et al. (2022)
1 more