Download MendeleyCrystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors
Duclovel, C., Gelin, M., Wein, S., Wengelnik, K., Krimm, I., Guichou, J.F., Cerdan, R.To be published.
7PYC
Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 2-Aminopyridine
- PDB DOI: https://doi.org/10.2210/pdb7PYC/pdb
- Classification: STRUCTURAL PROTEIN
- Organism(s): Plasmodium falciparum
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2021-10-09 Released: 2022-10-12
- Funding Organization(s): Montpellier University of Excellence (MUSE)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.36 Å
- R-Value Free: 0.259
- R-Value Work: 0.216
- R-Value Observed: 0.218
Starting Model: experimental
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This is version 1.1 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 |
| Cholinephosphate cytidylyltransferase | 180 | Plasmodium falciparum | Mutation(s): 0 Gene Names: ctP, MAL13P1.86 EC: 2.7.7.15 |  | |
UniProt | |||||
Find proteins for Q8IEE9 (Plasmodium falciparum (isolate 3D7)) Explore Q8IEE9 Go to UniProtKB: Q8IEE9 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q8IEE9 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 2AP (Subject of Investigation/LOI) Query on 2AP | B [auth A] | 2-AMINOPYRIDINE C5 H7 N2 ICSNLGPSRYBMBD-UHFFFAOYSA-O |  | ||
| GZ6 (Subject of Investigation/LOI) Query on GZ6 | C [auth A] | Guanidinium C H6 N3 ZRALSGWEFCBTJO-UHFFFAOYSA-O |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.36 Å
- R-Value Free: 0.259
- R-Value Work: 0.216
- R-Value Observed: 0.218
- Space Group: I 2 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 50.462 | α = 90 |
| b = 69.329 | β = 90 |
| c = 118.132 | γ = 90 |
| Software Name | Purpose |
|---|---|
| Aimless | data scaling |
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| XDS | data reduction |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2022-10-12 Deposition Author(s): Duclovel, C., Gelin, M., Krimm, I., Cerdan, R., Guichou, J.-F.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Montpellier University of Excellence (MUSE) | France | -- |
Revision History (Full details and data files)
- Version 1.0: 2022-10-12
Type: Initial release - Version 1.1: 2024-01-31
Changes: Data collection, Refinement description
