Research workbench
Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(((3-(6-aminopyridin-2-yl)propyl)amino)methyl)phenoxy)methyl)quinolin-2-amine
Analyse Nitric Oxide Synthase from Bacillus subtilis 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
- 6XK4
- Type
- protein
- Length
- 362 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.13
- Source
- Bacillus subtilis (strain 168)
- Molecule
- Nitric oxide synthase oxygenase
- EC
- 1.14.14.47
- UniProt
- O34453
- Ligands
- HEM, V5D, CL
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · resolution 2.13 · 1 distinct chain · 43% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase oxygenase (EC 1.14.14.47) | protein | 362 | 43% helix, 15% strand | O34453 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- V5D · 7-{[3-({[4-(6-aminopyridin-2-yl)butyl]amino}methyl) phenoxy]methyl}quinolin-2-amine · ligand · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 716 | 0.77 | 0.82 | 50 | HEM, V5D, CL, GOL |
| 2 | 52 | 0.35 | 0.79 | 22 | empty |
| 3 | 79 | 0.34 | 0.75 | 17 | empty |
| 4 | 74 | 0.32 | 0.74 | 16 | empty |
| 5 | 51 | 0.27 | 0.75 | 13 | empty |
Compared structures
- 6XK4 · Nitric oxide synthase from bacillus subtilis in complex with 7-((3… · 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 6XK4 · PDBe 6XK4 · UniProt O34453
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