Download MendeleyTbrPDEB1-inhibitor complex
Bland, N., Choy, M.S., Pollastri, M., Campbell, R., Peti, W., Page, R.To be published.
4PHL
TbrPDEB1-inhibitor complex
- PDB DOI: https://doi.org/10.2210/pdb4PHL/pdb
- Classification: Hydrolase/Hydrolase Inhibitor
- Organism(s): Trypanosoma brucei
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2014-05-06 Released: 2015-05-20
- Funding Organization(s): National Science Foundation (NSF, United States), National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.95 Å
- R-Value Free: 0.192
- R-Value Work: 0.160
- R-Value Observed: 0.161
Starting Model: experimental
View more details
This is version 1.5 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Class 1 phosphodiesterase PDEB1 | 347 | Trypanosoma brucei | Mutation(s): 0 Gene Names: PDEB1 EC: 3.1.4 |  | |
UniProt | |||||
Find proteins for Q8WQX9 (Trypanosoma brucei) Explore Q8WQX9 Go to UniProtKB: Q8WQX9 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q8WQX9 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 6 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| PIL Query on PIL | E [auth A], J [auth B] | 3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHOXYBENZAMIDE C18 H18 Cl2 N2 O3 RRRUXBQSQLKHEL-UHFFFAOYSA-N |  | ||
| GOL Query on GOL | G [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | C [auth A], H [auth B] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
| GAI Query on GAI | F [auth A] | GUANIDINE C H5 N3 ZRALSGWEFCBTJO-UHFFFAOYSA-N |  | ||
| EOH Query on EOH | K [auth B] | ETHANOL C2 H6 O LFQSCWFLJHTTHZ-UHFFFAOYSA-N |  | ||
| MG Query on MG | D [auth A], I [auth B] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.95 Å
- R-Value Free: 0.192
- R-Value Work: 0.160
- R-Value Observed: 0.161
- Space Group: C 1 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 110.195 | α = 90 |
| b = 119.265 | β = 106.97 |
| c = 68.144 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| HKL-3000 | phasing |
| HKL-3000 | data scaling |
Entry History & Funding Information
Deposition Data
- Released Date: 2015-05-20 Deposition Author(s): Choy, M.S., Bland, N., Peti, W., Page, R.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Science Foundation (NSF, United States) | United States | -- |
| National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) | United States | -- |
Revision History (Full details and data files)
- Version 1.0: 2015-05-20
Type: Initial release - Version 1.1: 2017-09-06
Changes: Author supporting evidence, Database references, Derived calculations, Other, Source and taxonomy - Version 1.2: 2017-11-22
Changes: Refinement description - Version 1.3: 2019-11-27
Changes: Author supporting evidence - Version 1.4: 2022-03-23
Changes: Author supporting evidence, Database references, Derived calculations, Refinement description - Version 1.5: 2023-09-27
Changes: Data collection, Refinement description
