› 3oot

X-ray diffraction
2.55Å resolution

Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes

Released:
DOI: 10.2210/pdb3oot/pdb
PDB entry 3oot coloured by chain, front view.
PDB entry 3oot coloured by chain, side view.
PDB entry 3oot coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.
Scheiper B, Matter H, Steinhagen H, Stilz U, Böcskei Z, Fleury V, McCort G
Bioorg Med Chem Lett 20 6268-72 (2010)
PMID: 20850300

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
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 SSR 2 x SSR
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P213
Unit cell:
a: 143.554Å b: 143.554Å c: 143.554Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.184 0.182 0.22
Expression system: Homo sapiens

Quick links

Citations

3 review citations

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

1 mention without citation

Optimizing interactions to protein binding sites by integrating docking-scoring strategies into generative AI methods.
Sauer et al. (2022)