MolNFT v1 · #107654 · protein
Structure of bacillus subtilis nitric oxide synthase in complex with N,N''-(((2S)-3-aminopropane-1,2-DIYL)BIS(OXYMETHANEDIYLBENZENE-3,1- DIYL))DITHIOPHENE-2-carboximidamide
4UGQ · Nitric oxide synthase oxygenase: “Structure of bacillus subtilis nitric oxide synthase in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, 7LN), 4 pockets (best druggability 0.78). MolNFT v1 #107654 on GenesisL1: 3D…
- PDB
- 4UGQ
- 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, 7LN, 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
- 7LN · N,N''-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-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 | 732 | 0.78 | 0.82 | 51 | HEM, CL, 7LN, GOL |
| 2 | 73 | 0.39 | 0.78 | 21 | empty |
| 3 | 70 | 0.34 | 0.76 | 16 | empty |
| 4 | 84 | 0.34 | 0.74 | 18 | empty |
Compared structures
- 4UGQ · 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 4UGQ · PDBe 4UGQ · UniProt O34453
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