3SFC
Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors
- PDB DOI: https://doi.org/10.2210/pdb3SFC/pdb
- Classification: HYDROLASE/HYDROLASE INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Homo sapiens
- Mutation(s): No 
- Deposited: 2011-06-13 Released: 2011-08-31 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.10 Å
- R-Value Free: 0.243 
- R-Value Work: 0.211 
- R-Value Observed: 0.212 
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 | 340 | 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 3 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
S53 Query on S53 | G [auth A], H [auth A], K [auth B] | [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone C32 H29 F N4 O2 UIBPLELQTBSRIZ-UHFFFAOYSA-N | |||
NAG Query on NAG | C [auth A], I [auth B] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N | |||
GOL Query on GOL | D [auth A], E [auth A], F [auth A], J [auth B] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.10 Å
- R-Value Free: 0.243 
- R-Value Work: 0.211 
- R-Value Observed: 0.212 
- Space Group: P 21 3
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 138.794 | α = 90 |
b = 138.794 | β = 90 |
c = 138.794 | γ = 90 |
Software Name | Purpose |
---|---|
SCALEPACK | data scaling |
BUSTER-TNT | refinement |
PDB_EXTRACT | data extraction |
ADSC | data collection |
MOSFLM | data reduction |
AMoRE | phasing |
BUSTER | refinement |
Entry History 
Deposition Data
- Released Date: 2011-08-31  Deposition Author(s): Scheiper, B., Matter, H., Steinhagen, H., Bocskei, Z., Fleury, V., McCort, G.
Revision History (Full details and data files)
- Version 1.0: 2011-08-31
Type: Initial release - Version 1.1: 2012-05-23
Changes: Database references - Version 1.2: 2014-11-12
Changes: Structure summary - Version 1.3: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Structure summary