Download MendeleyExploring long arm amide linked extensions in the design of 14alpha-demethylase (CYP51) antifungal azole inhibitors
Alsulaimany, M., Keniya, M.V., Alanzi, R., Ruma, Y.N., Tyndall, J.D.A., Parker, J., Monk, B.C., Simons, C.To be published.
8VK6 | pdb_00008vk6
14alpha-demethylase (CYP51) with amide-linked long arm extension antifungal azole inhibitor
- PDB DOI: https://doi.org/10.2210/pdb8VK6/pdb
- Classification: OXIDOREDUCTASE/INHIBITOR
- Organism(s): Saccharomyces cerevisiae YJM789
- Expression System: Saccharomyces cerevisiae
- Mutation(s): No
- Deposited: 2024-01-08 Released: 2025-01-15
- Funding Organization(s): European Regional Development Fund, Health Research Council (HRC)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.89 ?
- R-Value Free: 0.226 (Depositor), 0.224 (DCC)
- R-Value Work: 0.196 (Depositor), 0.196 (DCC)
- R-Value Observed: 0.197 (Depositor)
Starting Model: experimental
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This is version 1.0 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 |
| Lanosterol 14-alpha demethylase | 539 | Saccharomyces cerevisiae YJM789 | Mutation(s): 0 Gene Names: ERG11, SCY_2394 EC: 1.14.14.154 |  | |
UniProt | |||||
Find proteins for P10614 (Saccharomyces cerevisiae (strain ATCC 204508 / S288c)) Explore P10614 Go to UniProtKB: P10614 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P10614 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| HEM Query on HEM | B [auth A] | PROTOPORPHYRIN IX CONTAINING FE C34 H32 Fe N4 O4 KABFMIBPWCXCRK-RGGAHWMASA-L |  | ||
| A1AB6 (Subject of Investigation/LOI) Query on A1AB6 | C [auth A] | N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-4'-(trifluoromethoxy)[1,1'-biphenyl]-4-carboxamide C25 H19 F5 N4 O3 QMPFWCWUYMNPNU-DEOSSOPVSA-N |  | ||
| LMT Query on LMT | E [auth A] | DODECYL-BETA-D-MALTOSIDE C24 H46 O11 NLEBIOOXCVAHBD-QKMCSOCLSA-N |  | ||
| 1PE Query on 1PE | D [auth A] | PENTAETHYLENE GLYCOL C10 H22 O6 JLFNLZLINWHATN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.89 ?
- R-Value Free: 0.226 (Depositor), 0.224 (DCC)
- R-Value Work: 0.196 (Depositor), 0.196 (DCC)
- R-Value Observed: 0.197 (Depositor)
Space Group: P 1 21 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 76.686 | α = 90 |
| b = 65.537 | β = 98.5 |
| c = 80.962 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| XDS | data reduction |
| Aimless | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-01-15 Deposition Author(s): Tyndall, J.D.A., Monk, B.C., Simons, C.
| Funding Organization | Location | Grant Number |
|---|---|---|
| European Regional Development Fund | European Union | -- |
| Health Research Council (HRC) | New Zealand | 19/397 |
Revision History (Full details and data files)
- Version 1.0: 2025-01-15
Type: Initial release
