› 3q5h

X-ray diffraction
2.16Å resolution

Clinically Useful Alkyl Amine Renin Inhibitors

Released:
DOI: 10.2210/pdb3q5h/pdb
PDB entry 3q5h coloured by chain, front view.
PDB entry 3q5h coloured by chain, side view.
PDB entry 3q5h coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility.
Jia L, Simpson RD, Yuan J, Xu Z, Zhao W, Cacatian S, Tice CM, Guo J, Ishchenko A, Singh SB, Wu Z, McKeever BM, Bukhtiyarov Y, Johnson JA, Doe CP, Harrison RK, McGeehan GM, Dillard LW, Baldwin JJ, Claremon DA
ACS Med Chem Lett 2 747-51 (2011)
PMID: 24900262

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:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133565 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
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

Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
2 bound ligands:
Ligand CL 6 x CL
Ligand RX6 2 x RX6
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X8C
Spacegroup: P212121
Unit cell:
a: 54.65Å b: 97.85Å c: 149.006Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.226 0.224 0.268
Expression system: Homo sapiens

Quick links

Citations

1 review citation

Recent progress on the discovery of non-peptidic direct renin inhibitors for the clinical management of hypertension.
Yokokawa F. (2013)
11 other articles

1 mention without citation

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