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Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6,6'-(2,2'-(pyridine-3,5-diyl)bis(ethane-2,1-diyl))bis(4-methylpyridin-2-amine)
Analyse Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3N61
- Type
- protein
- Length
- 818 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.95
- Source
- Rattus norvegicus
- Molecule
- Nitric oxide synthase
- EC
- 1.14.13.39
- UniProt
- P29476
- Ligands
- HEM, XFJ, H4B, ZN, CL
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · resolution 1.95 · 2 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase (EC 1.14.13.39) | protein | 407 | 42% helix, 15% strand | P29476 |
| B | Nitric oxide synthase (EC 1.14.13.39) | protein | 411 | 40% helix, 15% strand | P29476 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- XFJ · 6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine) · 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
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1154 | 0.83 | 0.84 | 87 | HEM, XFJ, H4B, ACT, CL, ZN |
| 2 | 1198 | 0.83 | 0.84 | 100 | HEM, XFJ, H4B, ACT, CL, ZN |
| 3 | 141 | 0.44 | 0.76 | 27 | empty |
| 4 | 78 | 0.37 | 0.77 | 14 | empty |
| 5 | 88 | 0.36 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2714 Ų buried · 52 hydrogen bonds · protein-protein
Compared structures
- 3N61 · Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex… · 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 3N61 · PDBe 3N61 · UniProt P29476
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