Download MendeleyTargeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery
Petrick, J.K., Jahnke, W.(2019) Thesis
6R08
T. cruzi FPPS in complex with 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid
- PDB DOI: https://doi.org/10.2210/pdb6R08/pdb
- Classification: TRANSFERASE
- Organism(s): Trypanosoma cruzi
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2019-03-12 Released: 2020-04-01
- Funding Organization(s): Accelerated Early staGe drug dIScovery (AEGIS)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.44 ?
- R-Value Free: 0.213
- R-Value Work: 0.191
- R-Value Observed: 0.192
Starting Model: experimental
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This is version 1.2 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Farnesyl diphosphate synthase | 364 | Trypanosoma cruzi | Mutation(s): 0 |  | |
UniProt | |||||
Find proteins for Q8WS26 (Trypanosoma cruzi) Explore Q8WS26 Go to UniProtKB: Q8WS26 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q8WS26 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| GO1 (Subject of Investigation/LOI) Query on GO1 | B [auth A] | 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid C11 H7 Cl2 N O4 UDTYSEWCICAFSB-UHFFFAOYSA-N |  | ||
| SO4 Query on SO4 | E [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| ZN Query on ZN | C [auth A], D [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.44 ?
- R-Value Free: 0.213
- R-Value Work: 0.191
- R-Value Observed: 0.192
- Space Group: P 61 2 2
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 57.895 | ¦Á = 90 |
| b = 57.895 | ¦Â = 90 |
| c = 398.225 | ¦Ă = 120 |
| Software Name | Purpose |
|---|---|
| BUSTER | refinement |
| XDS | data reduction |
| Aimless | data scaling |
| PHASER | phasing |
| PDB_EXTRACT | data extraction |
Entry History & Funding Information
Deposition Data
- Released Date: 2020-04-01 Deposition Author(s): Petrick, J.K., Muenzker, L., Schleberger, C., Jahnke, W.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Accelerated Early staGe drug dIScovery (AEGIS) | 765555 |
Revision History (Full details and data files)
- Version 1.0: 2020-04-01
Type: Initial release - Version 1.1: 2023-03-01
Changes: Database references - Version 1.2: 2024-02-07
Changes: Data collection, Refinement description
