Research workbench
Structure of bacillus subtilis nitric oxide synthase in complex with 7-((3-((((6-aminopyridin-2-YL)METHYL)AMINO)METHYL)PHENOXY)METHYL) quinolin-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
- 6XK8
- Type
- protein
- Length
- 362 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase oxygenase
- EC
- 1.14.14.47
- UniProt
- O34453
- Ligands
- HEM, V54, CL
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase oxygenase (EC 1.14.14.47) | protein | 362 | 45% helix, 15% strand | O34453 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- V54 · 7-{[3-({[(6-aminopyridin-2-yl)methyl]amino}methyl) phenoxy]methyl}quinolin-2-amine · ligand · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 3 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
- POL · N-propanol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 733 | 0.77 | 0.81 | 50 | HEM, V54, CL, GOL |
| 2 | 62 | 0.36 | 0.78 | 20 | empty |
| 3 | 90 | 0.36 | 0.75 | 17 | empty |
Compared structures
- 6XK8 · Structure of Bacillus subtilis Nitric Oxide Synthase 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 O34453
- Elsewhere: RCSB PDB 6XK8 · PDBe 6XK8 · UniProt O34453
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