Research workbench
Novel nanomolar imidazopyridines as selective nitric oxide synthase (inos) inhibitors: sar and structural insights
Analyse Novel nanomolar imidazopyridines as selective nitric oxide synthase (inos)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3NW2
- Type
- protein
- Length
- 827 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, inducible
- EC
- 1.14.13.39
- UniProt
- P29477
- Ligands
- HEM, H4B, MPW, SO4
- Pockets
- 11 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 414 | 39% helix, 14% strand | P29477 |
| B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 413 | 39% helix, 13% strand | P29477 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
- MPW · 2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1128 | 0.81 | 0.82 | 76 | HEM, H4B, MPW |
| 2 | 1145 | 0.81 | 0.82 | 77 | HEM, H4B, MPW |
| 3 | 212 | 0.58 | 0.80 | 30 | empty |
| 4 | 81 | 0.48 | 0.83 | 19 | empty |
| 5 | 76 | 0.48 | 0.83 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 324 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3NW2 · Novel nanomolar Imidazopyridines as selective Nitric Oxide Synthase (iNOS) inhibitors… · 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 P29477
- Elsewhere: RCSB PDB 3NW2 · PDBe 3NW2 · UniProt P29477
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.