Download MendeleyDe novo design of porphyrin-containing proteins as efficient and stereoselective catalysts
Hou, K., Huang, W., Qi, M., Tugwell, T.H., Alturaifi, T.M., Chen, Y., Zhang, X., Lu, L., Mann, S.I., Liu, P., Yang, Y., DeGrado, W.F.(2025) Science 388
9CTE | pdb_00009cte
De novo design of protein catalysts for new-to-nature reactions
- PDB DOI: https://doi.org/10.2210/pdb9CTE/pdb
- Classification: DE NOVO PROTEIN
- Organism(s): synthetic construct
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2024-07-25 Released: 2025-05-07
- Funding Organization(s): National Science Foundation (NSF, United States), National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.26 ?
- R-Value Free: 0.278 (Depositor), 0.277 (DCC)
- R-Value Work: 0.232 (Depositor), 0.231 (DCC)
- R-Value Observed: 0.236 (Depositor)
Starting Model: in silico
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This is version 1.0 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 |
| De novo protein | 132 | synthetic construct | Mutation(s): 0 |  | |
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| WUP (Subject of Investigation/LOI) Query on WUP | B [auth A] | 5,15-Diphenylporphyrin containing FE C32 H20 Fe N4 XDBKRUAANNGFRW-RIEOGESVSA-N |  | ||
| CL Query on CL | C [auth A], D [auth A], E [auth A] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.26 ?
- R-Value Free: 0.278 (Depositor), 0.277 (DCC)
- R-Value Work: 0.232 (Depositor), 0.231 (DCC)
- R-Value Observed: 0.236 (Depositor)
Space Group: I 41 2 2
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 71.273 | ¦Á = 90 |
| b = 71.273 | ¦Â = 90 |
| c = 114.942 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| XDS | data reduction |
| Aimless | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-05-07 Deposition Author(s): Hou, K., DeGrado, W.F.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Science Foundation (NSF, United States) | United States | -- |
| National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) | United States | -- |
Revision History (Full details and data files)
- Version 1.0: 2025-05-07
Type: Initial release
