MolNFT v1 · #88849 · protein
Structure of bacillus subtilis nitric oxide synthase in complex with 6-(4-(((3-FLUOROPHENETHYL)AMINO)METHYL)PHENYL)-4-methylpyridin-2- amine
4D7J · Nitric oxide synthase oxygenase: “Structure of bacillus subtilis nitric oxide synthase in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, 0GD), 5 pockets (best druggability 0.77). MolNFT v1 #88849 on GenesisL1: 3D structure…
- PDB
- 4D7J
- 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, 0GD, CL
- Pockets
- 5 · best druggability 0.77
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
- 0GD · 6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4-methylpyridin-2-amine · ligand · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 4 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
- POL · N-propanol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 712 | 0.77 | 0.82 | 48 | HEM, H4B, CL, 0GD, PEG, GOL |
| 2 | 79 | 0.45 | 0.81 | 24 | empty |
| 3 | 73 | 0.41 | 0.79 | 23 | empty |
| 4 | 57 | 0.33 | 0.77 | 15 | empty |
| 5 | 78 | 0.32 | 0.74 | 17 | empty |
Compared structures
- 4D7J · 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 4D7J · PDBe 4D7J · UniProt O34453
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