MolNFT v1 · #107646 · protein
Structure of bacillus subtilis nitric oxide synthase in complex with N1-(6-(2-(6-amino-4-methylpyridin-2-YL)ETHYL)PYRIDIN-2-yl)-N1,N2- dimethylethane-1,2-diamine
4UGI · Nitric oxide synthase oxygenase: “Structure of bacillus subtilis nitric oxide synthase in complex with…”. X-ray diffraction, 3 ligands (HEM, SKO, CL), 3 pockets (best druggability 0.78). MolNFT v1 #107646 on GenesisL1: 3D structure…
- PDB
- 4UGI
- 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
- 1.14.13.165
- UniProt
- O34453
- Ligands
- HEM, SKO, CL
- Pockets
- 3 · best druggability 0.78
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 1.14.13.165) | protein | 362 | 45% helix, 15% strand | O34453 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- SKO · N'-[6-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]pyridin-2-yl]-N,N'-dimethyl-ethane-1,2-diamine · ligand · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 3 copies · chains A
- POL · N-propanol · additive · 3 copies · chains A
- IMD · Imidazole · 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 | 767 | 0.78 | 0.81 | 54 | HEM, CL, SKO, GOL |
| 2 | 74 | 0.41 | 0.79 | 23 | empty |
| 3 | 74 | 0.34 | 0.76 | 18 | empty |
Compared structures
- 4UGI · 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 4UGI · PDBe 4UGI · UniProt O34453
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