Download MendeleyInvestigating the Correlation between Product Release and Solvation in Cytochrome P450 Enzymes
Podgorski, M.N., Martinez-Castro, L., Bruning, J.B., Campbell, E.C., Marechal, J.D., Bell, S.G.(2025) ACS Catal 15: 2867-2884
8VOK | pdb_00008vok
The crystal structure of wild-type CYP199A4 bound to 4-hydroxybenzoic acid
- PDB DOI: https://doi.org/10.2210/pdb8VOK/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Rhodopseudomonas palustris HaA2
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2024-01-15 Released: 2025-08-13
- Funding Organization(s): Australian Research Council (ARC)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.54 Å
- R-Value Free: 0.188 (Depositor), 0.187 (DCC)
- R-Value Work: 0.162 (Depositor), 0.162 (DCC)
- R-Value Observed: 0.163 (Depositor)
Starting Model: experimental
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This is version 1.1 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Cytochrome P450 | 410 | Rhodopseudomonas palustris HaA2 | Mutation(s): 0 Gene Names: RPB_3613 |  | |
UniProt | |||||
Find proteins for Q2IU02 (Rhodopseudomonas palustris (strain HaA2)) Explore Q2IU02 Go to UniProtKB: Q2IU02 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q2IU02 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| HEM Query on HEM | C [auth A] | PROTOPORPHYRIN IX CONTAINING FE C34 H32 Fe N4 O4 KABFMIBPWCXCRK-RGGAHWMASA-L |  | ||
| PHB (Subject of Investigation/LOI) Query on PHB | B [auth A] | P-HYDROXYBENZOIC ACID C7 H6 O3 FJKROLUGYXJWQN-UHFFFAOYSA-N |  | ||
| CL Query on CL | D [auth A] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.54 Å
- R-Value Free: 0.188 (Depositor), 0.187 (DCC)
- R-Value Work: 0.162 (Depositor), 0.162 (DCC)
- R-Value Observed: 0.163 (Depositor)
Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 44.366 | α = 90 |
| b = 51.309 | β = 92.14 |
| c = 78.822 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| Aimless | data scaling |
| XDS | data reduction |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-08-13 Deposition Author(s): Podgorski, M.N., Bell, S.G.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Australian Research Council (ARC) | Australia | -- |
Revision History (Full details and data files)
- Version 1.0: 2025-08-13
Type: Initial release - Version 1.1: 2025-08-20
Changes: Database references
