3OAG
Design and optimization of new piperidines as renin inhibitors
- PDB DOI: https://doi.org/10.2210/pdb3OAG/pdb
- Classification: HYDROLASE / HYDROLASE INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Cricetulus griseus
- Mutation(s): No 
- Deposited: 2010-08-05 Released: 2010-11-03 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 Å
- R-Value Free: 0.259 
- R-Value Work: 0.199 
- R-Value Observed: 0.202 
This is version 1.2 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 | 166 | 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 | |||||
|
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 2 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
Renin | 176 | 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 | |||||
|
Small Molecules
Ligands 2 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
LPQ Query on LPQ | F [auth A], H [auth C] | (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide C34 H39 Cl3 N4 O3 MUNGQQYSICIEKG-IZLXSDGUSA-N | |||
NAG Query on NAG | E [auth A], G [auth C] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 Å
- R-Value Free: 0.259 
- R-Value Work: 0.199 
- R-Value Observed: 0.202 
- Space Group: P 21 21 21
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 66.57 | α = 90 |
b = 93.633 | β = 90 |
c = 117.896 | γ = 90 |
Software Name | Purpose |
---|---|
MAR345dtb | data collection |
MOLREP | phasing |
REFMAC | refinement |
MOSFLM | data reduction |
SCALA | data scaling |
Entry History 
Deposition Data
- Released Date: 2010-11-03  Deposition Author(s): Prade, L.
Revision History (Full details and data files)
- Version 1.0: 2010-11-03
Type: Initial release - Version 1.1: 2011-07-13
Changes: Version format compliance - Version 1.2: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Database references, Derived calculations, Structure summary