3G70
Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
- PDB DOI: https://doi.org/10.2210/pdb3G70/pdb
- Classification: HYDROLASE
- Organism(s): Homo sapiens
- Expression System: Homo sapiens
- Mutation(s): No
- Deposited: 2009-02-09 Released: 2009-06-30
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.263
- R-Value Work: 0.196
- R-Value Observed: 0.199
This is version 2.0 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 | 341 | Homo sapiens | Mutation(s): 0 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 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| A5T Query on A5T | C [auth A], F [auth B] | (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide C33 H32 Cl3 F2 N3 O2 SXZFQYPWEANJGQ-SKCUWOTOSA-N |  | ||
| NAG Query on NAG | E [auth A], H [auth B] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N |  | ||
| DMS Query on DMS | D [auth A], G [auth B] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.263
- R-Value Work: 0.196
- R-Value Observed: 0.199
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 65.73 | α = 90 |
| b = 89.46 | β = 90 |
| c = 118.37 | γ = 90 |
| Software Name | Purpose |
|---|---|
| MAR345dtb | data collection |
| MOLREP | phasing |
| REFMAC | refinement |
| MOSFLM | data reduction |
| SCALA | data scaling |
Entry History
Deposition Data
- Released Date: 2009-06-30 Deposition Author(s): Bezencon, O., Bur, D., Prade, L., Weller, T., Boss, C., Fischli, W.
Revision History (Full details and data files)
- Version 1.0: 2009-06-30
Type: Initial release - Version 1.1: 2011-07-13
Changes: Non-polymer description, Version format compliance - Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Advisory, Atomic model, Data collection, Database references, Derived calculations, Non-polymer description, Structure summary
