› 3gw5

X-ray diffraction
2Å resolution

Crystal structure of human renin complexed with a novel inhibitor

Released:
DOI: 10.2210/pdb3gw5/pdb
PDB entry 3gw5 coloured by chain, front view.
PDB entry 3gw5 coloured by chain, side view.
PDB entry 3gw5 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and optimization of renin inhibitors: Orally bioavailable alkyl amines.
Tice CM, Xu Z, Yuan J, Simpson RD, Cacatian ST, Flaherty PT, Zhao W, Guo J, Ishchenko A, Singh SB, Wu Z, Scott BB, Bukhtiyarov Y, Berbaum J, Mason J, Panemangalore R, Cappiello MG, Müller D, Harrison RK, McGeehan GM, Dillard LW, Baldwin JJ, Claremon DA
Bioorg Med Chem Lett 19 3541-5 (2009)
PMID: 19457666

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: 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
4 bound ligands:
Ligand 72X 2 x 72X
Ligand GOL 5 x GOL
Ligand CL 1 x CL
Ligand NAG 1 x NAG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X8C
Spacegroup: P212121
Unit cell:
a: 54.203Å b: 97.069Å c: 149.546Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.21 0.21 0.256
Expression system: Homo sapiens

Quick links

Citations

3 review citations

A current evaluation of the safety of angiotensin receptor blockers and direct renin inhibitors.
Siragy HM. (2011)
2 more

1 mention without citation

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