› 3km4

X-ray diffraction
1.9Å resolution

Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors

Released:
DOI: 10.2210/pdb3km4/pdb
PDB entry 3km4 coloured by chain, front view.
PDB entry 3km4 coloured by chain, side view.
PDB entry 3km4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Optimization of orally bioavailable alkyl amine renin inhibitors.
Xu Z, Cacatian S, Yuan J, Simpson RD, Jia L, Zhao W, Tice CM, Flaherty PT, Guo J, Ishchenko A, Singh SB, Wu Z, McKeever BM, Scott BB, Bukhtiyarov Y, Berbaum J, Mason J, Panemangalore R, Cappiello MG, Bentley R, Doe CP, Harrison RK, McGeehan GM, Dillard LW, Baldwin JJ, Claremon DA
Bioorg Med Chem Lett 20 694-9 (2010)
PMID: 19959358

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

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133568 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Renin Chains: A, B
Molecule details ›
Chains: A, B
Length: 337 amino acids
Theoretical weight: 36.94 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
UniProt:
  • Canonical: P00797 (Residues: 70-406; Coverage: 88%)
Gene name: REN
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
2 bound ligands:
Ligand 22X 4 x 22X
Ligand NAG 1 x NAG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 14-ID-B
Spacegroup: P212121
Unit cell:
a: 53.834Å b: 96.94Å c: 148.568Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.203 0.2 0.261
Expression system: Homo sapiens

Quick links

Citations

2 review citations

The Role of the (Pro)renin Receptor in Hypertensive Disease.
Danser AH. (2015)
1 more

1 mention without citation

Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility.
Jia et al. (2011)