Download MendeleyCalcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1647
Merritt, E.A., Maly, D.J., Ojo, K.K., Zhang, Z., Fan, E., Van Voorhis, W.C.To be published.
4WG5
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1647
- PDB DOI: https://doi.org/10.2210/pdb4WG5/pdb
- Classification: TRANSFERASE/TRANSFERASE Inhibitor
- Organism(s): Toxoplasma gondii
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2014-09-17 Released: 2014-10-15
- Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 Å
- R-Value Free: 0.259
- R-Value Work: 0.220
- R-Value Observed: 0.222
This is version 1.4 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 |
| Calmodulin-domain protein kinase 1 | 484 | Toxoplasma gondii | Mutation(s): 0 Gene Names: CDPK1 EC: 2.7.11.17 |  | |
UniProt | |||||
Find proteins for Q9BJF5 (Toxoplasma gondii) Explore Q9BJF5 Go to UniProtKB: Q9BJF5 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q9BJF5 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| UW3 Query on UW3 | B [auth A] | 5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide C23 H27 N5 O2 AJQKERUGIYLYDN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 Å
- R-Value Free: 0.259
- R-Value Work: 0.220
- R-Value Observed: 0.222
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 48.19 | α = 90 |
| b = 72.95 | β = 102.48 |
| c = 67.88 | γ = 90 |
| Software Name | Purpose |
|---|---|
| MOSFLM | data reduction |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| Aimless | data scaling |
Entry History & Funding Information
Deposition Data
- Released Date: 2014-10-15 Deposition Author(s): Merritt, E.A.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) | United States | AI089441 |
Revision History (Full details and data files)
- Version 1.0: 2014-10-15
Type: Initial release - Version 1.1: 2015-02-04
Changes: Derived calculations - Version 1.2: 2017-09-27
Changes: Author supporting evidence, Database references, Derived calculations, Other, Source and taxonomy - Version 1.3: 2019-12-11
Changes: Author supporting evidence - Version 1.4: 2023-12-27
Changes: Data collection, Database references, Refinement description
