MolNFT v1 · #88725 · protein
Structure of bacillus subtilis nitric oxide synthase in complex with N-{3-[(1S)-2-(3-{(Z)-[AMINO(THIOPHEN-2-YL)METHYLIDENE]AMINO}PHENOXY)- 1-HYDROXYETHYL]PHENYL}THIOPHENE-2-carboximidamide
4D3T · Nitric oxide synthase oxygenase: “Structure of bacillus subtilis nitric oxide synthase in complex with…”. X-ray diffraction, 3 ligands (HEM, RFQ, CL), 4 pockets (best druggability 0.77). MolNFT v1 #88725 on GenesisL1: 3D structure…
- PDB
- 4D3T
- 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 0.77
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
- 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
- GOL · Glycerol · additive · 5 copies · chains A
- POL · N-propanol · 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 | 722 | 0.77 | 0.82 | 49 | HEM, CL, RFQ, GOL, POL |
| 2 | 63 | 0.38 | 0.79 | 20 | empty |
| 3 | 78 | 0.36 | 0.77 | 15 | empty |
| 4 | 88 | 0.34 | 0.74 | 16 | empty |
Compared structures
- 4D3T · Structure of Bacillus subtilis Nitric Oxide Synthase 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 4D3T · PDBe 4D3T · UniProt O34453
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