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.
7PUI | pdb_00007pui
Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 2-pyridineboronic acid
- PDB DOI: https://doi.org/10.2210/pdb7PUI/pdb
- Classification: TRANSFERASE
- Organism(s): Plasmodium falciparum
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2021-09-30 Released: 2022-10-05
- Funding Organization(s): French Infrastructure for Integrated Structural Biology (FRISBI), Montpellier University of Excellence (MUSE)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.08 Å
- R-Value Free: 0.241 (Depositor), 0.240 (DCC)
- R-Value Work: 0.211 (Depositor), 0.210 (DCC)
- R-Value Observed: 0.212 (Depositor)
Starting Model: experimental
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This is version 1.2 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 | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 86Z (Subject of Investigation/LOI) Query on 86Z | B [auth A] | pyridin-2-ylboronic acid C5 H6 B N O2 UMLDUMMLRZFROX-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.08 Å
- R-Value Free: 0.241 (Depositor), 0.240 (DCC)
- R-Value Work: 0.211 (Depositor), 0.210 (DCC)
- R-Value Observed: 0.212 (Depositor)
Space Group: I 2 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 50.401 | α = 90 |
| b = 69.078 | β = 90 |
| c = 117.835 | 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: 2022-10-05 Deposition Author(s): Duclovel, C., Gelin, M., Krimm, I., Cerdan, R., Guichou, J.-F.
| Funding Organization | Location | Grant Number |
|---|---|---|
| French Infrastructure for Integrated Structural Biology (FRISBI) | France | -- |
| Montpellier University of Excellence (MUSE) | France | -- |
Revision History (Full details and data files)
- Version 1.0: 2022-10-05
Type: Initial release - Version 1.1: 2022-10-26
Changes: Derived calculations - Version 1.2: 2024-01-31
Changes: Data collection, Refinement description
