Download MendeleyBinding modes of non-specific inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) from T. gondii and C. parvum
Larson, E.T., Ojo, K.K., Kim, J.E., Verlinde, C.L.M.J., Buckner, F.S., Hol, W.G.J., Merritt, E.A., Van Voorhis, W.C.To be published.
3NYV
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with non-specific inhibitor WHI-P180
- PDB DOI: https://doi.org/10.2210/pdb3NYV/pdb
- Classification: TRANSFERASE/TRANSFERASE INHIBITOR
- Organism(s): Toxoplasma gondii
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2010-07-15 Released: 2010-07-28
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.88 Å
- R-Value Free: 0.222
- R-Value Work: 0.173
- R-Value Observed: 0.175
Starting Model: experimental
View more details
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: AAG53993, 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 | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| DTQ Query on DTQ | B [auth A] | 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE C16 H15 N3 O3 BNDYIYYKEIXHNK-UHFFFAOYSA-N |  | ||
| Modified Residues 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| MSE Query on MSE | A | L-PEPTIDE LINKING | C5 H11 N O2 Se |  | MET |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.88 Å
- R-Value Free: 0.222
- R-Value Work: 0.173
- R-Value Observed: 0.175
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 48.272 | α = 90 |
| b = 72.297 | β = 103.61 |
| c = 67.174 | γ = 90 |
| Software Name | Purpose |
|---|---|
| DENZO | data reduction |
| SCALEPACK | data scaling |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| Blu-Ice | data collection |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
| REFMAC | phasing |
Entry History
Deposition Data
- Released Date: 2010-07-28 Deposition Author(s): Larson, E.T., Merritt, E.A., Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
Revision History (Full details and data files)
- Version 1.0: 2010-07-28
Type: Initial release - Version 1.1: 2011-07-13
Changes: Version format compliance - Version 1.2: 2017-11-08
Changes: Refinement description - Version 1.3: 2023-09-06
Changes: Data collection, Database references, Derived calculations, Refinement description - Version 1.4: 2023-11-22
Changes: Data collection
