Research workbench
Nitric oxide synthase from bacillus subtilis in complex with 7-((3- (((pyridin-2-YLMETHYL)AMINO)METHYL)PHENOXY)METHYL)QUINOLIN-2-amine
Analyse Nitric oxide synthase from bacillus subtilis in complex with 7-((3… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6XK3
- 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, V4V, CL
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase oxygenase (EC 1.14.14.47) | protein | 362 | 44% helix, 14% strand | O34453 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- V4V · 7-{[3-({[(pyridin-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
- POL · N-propanol · additive · chains A
- PEG · Di(hydroxyethyl)ether · 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 | 745 | 0.78 | 0.82 | 53 | HEM, GOL, V4V, CL |
| 2 | 200 | 0.49 | 0.76 | 30 | empty |
| 3 | 75 | 0.45 | 0.81 | 24 | empty |
Compared structures
- 6XK3 · Nitric Oxide Synthase from Bacillus subtilis 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 6XK3 · PDBe 6XK3 · UniProt O34453
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