MolNFT v1 · #107651 · protein
Structure of bacillus subtilis nitric oxide synthase in complex with (S)-N-(3-(((pyrrolidin-2-YLMETHYL)AMINO)METHYL)PHENYL)THIOPHENE-2- carboximidamide
4UGN · Nitric oxide synthase oxygenase: “Structure of bacillus subtilis nitric oxide synthase in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, H49), 4 pockets (best druggability 0.78). MolNFT v1 #107651 on GenesisL1: 3D…
- PDB
- 4UGN
- 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, H4B, H49, CL
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 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
- H49 · (S)-N-(3-(((Pyrrolidin-2-ylmethyl)amino)methyl)phenyl)thiophene-2-carboximidamide · ligand · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 2 copies · 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 | 754 | 0.78 | 0.82 | 52 | HEM, H4B, CL, H49, GOL |
| 2 | 59 | 0.37 | 0.79 | 20 | empty |
| 3 | 69 | 0.33 | 0.76 | 15 | empty |
| 4 | 82 | 0.33 | 0.74 | 18 | empty |
Compared structures
- 4UGN · 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 4UGN · PDBe 4UGN · UniProt O34453
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.