MolNFT v1 · #88726 · protein
Structure of bacillus subtilis nitric oxide synthase H128S in complex with N-{3-[(1S)-2-(3-{(Z)-[AMINO(THIOPHEN-2-yl) METHYLIDENE]AMINO}PHENOXY)-1-HYDROXYETHYL]PHENYL}THIOPHENE-2- carboximidamide
4D3U · Nitric oxide synthase oxygenase: “Structure of bacillus subtilis nitric oxide synthase H128S in complex with…”. X-ray diffraction, 3 ligands (HEM, RFQ, CL), 4 pockets (best druggability 0.78). MolNFT v1 #88726 on GenesisL1: 3D…
- PDB
- 4D3U
- 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, RFQ, 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
- RFQ · N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide · ligand · chains A
- CL · Chloride ion · ion · chains A
- POL · N-propanol · additive · 3 copies · 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 | 760 | 0.78 | 0.82 | 55 | HEM, CL, RFQ, GOL, POL |
| 2 | 71 | 0.40 | 0.79 | 20 | empty |
| 3 | 98 | 0.37 | 0.75 | 17 | empty |
| 4 | 74 | 0.32 | 0.75 | 17 | empty |
Compared structures
- 4D3U · Structure of Bacillus subtilis Nitric Oxide Synthase H128S in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- O34453 · AlphaFold monomer V2.0 prediction for nitric oxide synthase oxygenase (O34453) · a predicted model of the same protein · 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 4D3U · PDBe 4D3U · UniProt O34453
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.