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Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-(pentane-1,5-diyl)bis(4-methylpyridin-2-amine)
Analyse Structure of rat neuronal nitric oxide synthase heme domain in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4JSE
- Type
- protein
- Length
- 820 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.97
- Source
- Rattus norvegicus
- Molecule
- Nitric oxide synthase, brain
- EC
- 1.14.13.39
- UniProt
- P29476
- Ligands
- QJ2, HEM, H4B, ZN, CL
- Pockets
- 11 · best druggability 0.85
Structure
x-ray diffraction · resolution 1.97 · 2 distinct chains · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 408 | 39% helix, 15% strand | P29476 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 412 | 39% helix, 16% strand | P29476 |
Ligands and binding sites
- QJ2 · 6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine) · ligand · 4 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 3 copies · chains A, B
- CL · Chloride ion · ion · 4 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1105 | 0.85 | 0.86 | 94 | HEM, ACT, QJ2, H4B, ZN, CL |
| 2 | 1083 | 0.85 | 0.86 | 84 | HEM, H4B, QJ2, ACT, ZN, CL |
| 3 | 142 | 0.46 | 0.77 | 24 | empty |
| 4 | 128 | 0.46 | 0.77 | 26 | empty |
| 5 | 84 | 0.37 | 0.76 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2737 Ų buried · 53 hydrogen bonds · protein-protein
Compared structures
- 4JSE · Structure of rat neuronal nitric oxide synthase heme domain in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P29476
- Elsewhere: RCSB PDB 4JSE · PDBe 4JSE · UniProt P29476
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