MolNFT v1 · #88714 · protein
Structure of bacillus subtilis nitric oxide synthase in complex with 6,6'-((5-(aminomethyl)-1,3-PHENYLENE)BIS(ETHANE-2,1-DIYL))BIS(4- methylpyridin-2-amine)
4D3I · Nitric oxide synthase oxygenase: “Structure of bacillus subtilis nitric oxide synthase in complex with…”. X-ray diffraction, 2 ligands (HEM, 1ET), 4 pockets (best druggability 0.77). MolNFT v1 #88714 on GenesisL1: 3D structure…
- PDB
- 4D3I
- Type
- protein
- Length
- 363 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, 1ET
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase oxygenase (EC 1.14.13.165) | protein | 363 | 45% helix, 14% strand | O34453 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 1ET · 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine) · ligand · chains A
- POL · N-propanol · additive · 2 copies · chains A
- GOL · Glycerol · additive · 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 | 714 | 0.77 | 0.82 | 50 | HEM, 1ET, POL |
| 2 | 66 | 0.49 | 0.85 | 23 | empty |
| 3 | 144 | 0.44 | 0.76 | 28 | empty |
| 4 | 68 | 0.37 | 0.78 | 20 | empty |
Compared structures
- 4D3I · 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 4D3I · PDBe 4D3I · UniProt O34453
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