Download MendeleyHighly potent, selective, and membrane permeable ether linked 2-aminopyridine-based human neuronal nitric oxide synthase inhibitors
Ansari, A., Chrzanowski, R.T., Li, H., Hardy, C.D., Poulos, T.L., Silverman, R.B.To be published.
9Q4S | pdb_00009q4s
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((5-(2-(azetidin-1-yl)ethyl)-2,3-difluorophenxy)methyl)-4-methylpyridin-2-amine
- PDB DOI: https://doi.org/10.2210/pdb9Q4S/pdb
- Classification: OXIDOREDUCTASE/INHIBITOR
- Organism(s): Rattus norvegicus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2025-08-20 Released: 2025-09-10
- Funding Organization(s): National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.15 Å
- R-Value Free: 0.294 (Depositor), 0.293 (DCC)
- R-Value Work: 0.225 (Depositor), 0.225 (DCC)
- R-Value Observed: 0.229 (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 |
| Nitric oxide synthase, brain | 422 | Rattus norvegicus | Mutation(s): 1 Gene Names: Nos1, Bnos EC: 1.14.13.39 |  | |
UniProt | |||||
Find proteins for P29476 (Rattus norvegicus) Explore P29476 Go to UniProtKB: P29476 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P29476 | ||||
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 |  | ||
| A1CN5 (Subject of Investigation/LOI) Query on A1CN5 | E [auth A] | 6-({5-[2-(azetidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine C18 H21 F2 N3 O KHLLKNKFIJEKJT-UHFFFAOYSA-N |  | ||
| H4B Query on H4B | C [auth A] | 5,6,7,8-TETRAHYDROBIOPTERIN C9 H15 N5 O3 FNKQXYHWGSIFBK-RPDRRWSUSA-N |  | ||
| ZN Query on ZN | D [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.15 Å
- R-Value Free: 0.294 (Depositor), 0.293 (DCC)
- R-Value Work: 0.225 (Depositor), 0.225 (DCC)
- R-Value Observed: 0.229 (Depositor)
Space Group: C 2 2 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 49.158 | α = 90 |
| b = 114.703 | β = 90 |
| c = 164.929 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| Aimless | data scaling |
| PDB_EXTRACT | data extraction |
| XDS | data reduction |
| REFMAC | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-09-10 Deposition Author(s): Li, H., Poulos, T.L.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) | United States | GM131920 |
Revision History (Full details and data files)
- Version 1.0: 2025-09-10
Type: Initial release
