Download MendeleyP. falciparum Calcium-Dependent Protein Kinase 2 (PfCDPK2): First Crystal Structure and Virtual Ligand Screening
Lauciello, L., Pernot, L., Bottegoni, G., Bisson, W., Scapozza, L., Perozzo, R.To be published.
4MVF
Crystal Structure of Plasmodium falciparum CDPK2 complexed with inhibitor staurosporine
- PDB DOI: https://doi.org/10.2210/pdb4MVF/pdb
- Classification: transferase/transferase inhibitor
- Organism(s): Plasmodium falciparum K1
- Expression System: Escherichia coli BL21
- Mutation(s): No
- Deposited: 2013-09-24 Released: 2014-09-03
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.230
- R-Value Work: 0.193
- R-Value Observed: 0.195
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 |
| Calcium-dependent protein kinase 2 | 506 | Plasmodium falciparum K1 | Mutation(s): 0 Gene Names: CDPK2, CPK2, PFF0520w EC: 2.7.11.1 |  | |
UniProt | |||||
Find proteins for O15865 (Plasmodium falciparum (isolate K1 / Thailand)) Explore O15865 Go to UniProtKB: O15865 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | O15865 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| STU Query on STU | B [auth A] | STAUROSPORINE C28 H26 N4 O3 HKSZLNNOFSGOKW-FYTWVXJKSA-N |  | ||
| GOL Query on GOL | F [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
| CA Query on CA | C [auth A], D [auth A], E [auth A] | CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.230
- R-Value Work: 0.193
- R-Value Observed: 0.195
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 59.15 | α = 90 |
| b = 92.25 | β = 90 |
| c = 97.78 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHASER | phasing |
| PHENIX | refinement |
| MOSFLM | data reduction |
| SCALA | data scaling |
Entry History
Deposition Data
- Released Date: 2014-09-03 Deposition Author(s): Lauciello, L., Pernot, L., Scapozza, L., Perozzo, R.
Revision History (Full details and data files)
- Version 1.0: 2014-09-03
Type: Initial release - Version 1.1: 2014-12-10
Changes: Structure summary - Version 1.2: 2017-11-15
Changes: Refinement description - Version 1.3: 2024-02-28
Changes: Data collection, Database references, Derived calculations - Version 1.4: 2024-04-03
Changes: Refinement description
