Download MendeleyTargeting Trypanosoma brucei FPPS by Fragment-based drug discovery
Muenzker, L.(2019) Thesis
6R37
T. brucei FPPS in complex with 2-(5-chlorobenzo[b]thiophen-3-yl)acetic acid
- PDB DOI: https://doi.org/10.2210/pdb6R37/pdb
- Classification: TRANSFERASE
- Organism(s): Trypanosoma brucei
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2019-03-19 Released: 2020-04-08
- Funding Organization(s): Marie Sklodowska-Curie Actions, FragNET ITN
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.10 ?
- R-Value Free: 0.256
- R-Value Work: 0.238
- R-Value Observed: 0.239
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 pyrophosphate synthase | 369 | Trypanosoma brucei | Mutation(s): 0 |  | |
UniProt | |||||
Find proteins for Q86C09 (Trypanosoma brucei) Explore Q86C09 Go to UniProtKB: Q86C09 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q86C09 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 3N2 (Subject of Investigation/LOI) Query on 3N2 | B [auth A] | (5-chloro-1-benzothiophen-3-yl)acetic acid C10 H7 Cl O2 S QQKKTOPRRGBBCT-UHFFFAOYSA-N |  | ||
| DMS Query on DMS | C [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.10 ?
- R-Value Free: 0.256
- R-Value Work: 0.238
- R-Value Observed: 0.239
- Space Group: P 61 2 2
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 60.769 | ¦Á = 90 |
| b = 60.769 | ¦Â = 90 |
| c = 341.204 | ¦Ă = 120 |
| Software Name | Purpose |
|---|---|
| BUSTER | refinement |
| XDS | data reduction |
| Aimless | data scaling |
| PDB_EXTRACT | data extraction |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2020-04-08 Deposition Author(s): Muenzker, L., Petrick, J.K., Schleberger, C., Jahnke, W.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Marie Sklodowska-Curie Actions, FragNET ITN | Switzerland | 675899 |
Revision History (Full details and data files)
- Version 1.0: 2020-04-08
Type: Initial release - Version 1.1: 2021-10-27
Changes: Database references - Version 1.2: 2024-01-24
Changes: Data collection, Refinement description
