Download MendeleyStructure of the Naegleria fowleri CYP51 at 1.7 Angstroms resolution
Podust, L.M., Jennings, G., Calvet-Alvarez, C., Debnath, A.To be published.
5TL8
Naegleria fowleri CYP51-posaconazole complex
- PDB DOI: https://doi.org/10.2210/pdb5TL8/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Naegleria fowleri
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2016-10-10 Released: 2017-10-11
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.71 Å
- R-Value Free: 0.249
- R-Value Work: 0.195
- R-Value Observed: 0.198
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 |
| Protein CYP51 | 466 | Naegleria fowleri | Mutation(s): 0 Gene Names: NF0102700 |  | |
UniProt | |||||
Find proteins for A0A2H4A2U9 (Naegleria fowleri) Explore A0A2H4A2U9 Go to UniProtKB: A0A2H4A2U9 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | A0A2H4A2U9 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| X2N Query on X2N | C [auth A] | POSACONAZOLE C37 H42 F2 N8 O4 RAGOYPUPXAKGKH-XAKZXMRKSA-N |  | ||
| HEM Query on HEM | B [auth A] | PROTOPORPHYRIN IX CONTAINING FE C34 H32 Fe N4 O4 KABFMIBPWCXCRK-RGGAHWMASA-L |  | ||
| EDO Query on EDO | D [auth A], E [auth A], F [auth A], G [auth A], H [auth A] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
| CA Query on CA | I [auth A], J [auth A] | CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N |  | ||
| Modified Residues 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| CSO Query on CSO | A | L-PEPTIDE LINKING | C3 H7 N O3 S |  | CYS |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.71 Å
- R-Value Free: 0.249
- R-Value Work: 0.195
- R-Value Observed: 0.198
- Space Group: C 1 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 120.03 | α = 90 |
| b = 55.04 | β = 100.07 |
| c = 71.62 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| XDS | data reduction |
| XDS | data scaling |
| MOLREP | phasing |
Entry History
Deposition Data
- Released Date: 2017-10-11 Deposition Author(s): Podust, L.M., Jennings, G., Calvet-Alvarez, C., Debnath, A.
Revision History (Full details and data files)
- Version 1.0: 2017-10-11
Type: Initial release - Version 1.1: 2023-10-04
Changes: Data collection, Database references, Derived calculations, Refinement description - Version 1.2: 2023-11-15
Changes: Data collection
