2G1Y
Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
- PDB DOI: https://doi.org/10.2210/pdb2G1Y/pdb
- Classification: HYDROLASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No 
- Deposited: 2006-02-15 Released: 2006-06-13 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.50 Å
- R-Value Free: 0.252 
- R-Value Work: 0.197 
- R-Value Observed: 0.197 
wwPDB Validation   3D Report Full Report
This is version 1.3 of the entry. See complete history. 
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
Renin | 333 | Homo sapiens | Mutation(s): 0  Gene Names: REN EC: 3.4.23.15 | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P00797 (Homo sapiens) Explore P00797  Go to UniProtKB:  P00797 | |||||
PHAROS:  P00797 GTEx:  ENSG00000143839  | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P00797 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
Ligands 2 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
5IG Query on 5IG | D [auth A], F [auth B] | 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE C20 H27 N5 O3 WPAPODFGOZXFLG-UHFFFAOYSA-N | |||
NAG Query on NAG | C [auth A], E [auth B] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.50 Å
- R-Value Free: 0.252 
- R-Value Work: 0.197 
- R-Value Observed: 0.197 
- Space Group: P 21 3
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 141.038 | α = 90 |
b = 141.038 | β = 90 |
c = 141.038 | γ = 90 |
Software Name | Purpose |
---|---|
CNS | refinement |
Entry History 
Deposition Data
- Released Date: 2006-06-13  Deposition Author(s): Holsworth, D.D., Jalaiea, M., Zhanga, E., Mcconnella, P.
Revision History (Full details and data files)
- Version 1.0: 2006-06-13
Type: Initial release - Version 1.1: 2008-05-01
Changes: Version format compliance - Version 1.2: 2011-07-13
Changes: Non-polymer description, Version format compliance - Version 1.3: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Structure summary