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Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 4-methyl-6-((3-(piperidin-4-ylmethoxy)phenoxy)methyl)pyridin-2-amine
Analyse Structure of Bacillus subtilis Nitric Oxide Synthase 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
- 4UGE
- Type
- protein
- Length
- 362 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.14
- Source
- BACILLUS SUBTILIS
- Molecule
- Nitric oxide synthase oxygenase
- EC
- 1.14.13.165
- UniProt
- O34453
- Ligands
- HEM, H4B, Q15, CL
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · resolution 2.14 · 1 distinct chain · 44% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase oxygenase (EC 1.14.13.165) | protein | 362 | 44% helix, 15% strand | O34453 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · chains A
- Q15 · 4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}pyridin-2-amine · ligand · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 712 | 0.77 | 0.82 | 50 | HEM, H4B, CL, Q15 |
| 2 | 105 | 0.38 | 0.75 | 20 | empty |
| 3 | 69 | 0.36 | 0.77 | 16 | empty |
| 4 | 53 | 0.36 | 0.79 | 20 | empty |
Compared structures
- 4UGE · Structure of bacillus subtilis nitric oxide synthase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- O34453 · AlphaFold monomer V2.0 prediction for nitric oxide synthase oxygenase (O34453) · a predicted model of the same protein · 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 O34453
- Elsewhere: RCSB PDB 4UGE · PDBe 4UGE · UniProt O34453
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