MolNFT v1 · #108121 · protein
The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (inos)
4UX6 · Nitric oxide synthase, inducible: “The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (inos)”. X-ray diffraction, 3 ligands (HEM, H4B, YWO), 4 pockets (best druggability 0.81). MolNFT…
- PDB
- 4UX6
- Type
- protein
- Length
- 413 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, YWO
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 24 | 17% helix, 38% strand | P29477 |
| B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 389 | 42% helix, 14% strand | P29477 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains B
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · chains B
- YWO · O-(5-methyl-2-nitrophenyl)-D-tyrosinamide · ligand · chains B
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 | 1027 | 0.81 | 0.82 | 71 | HEM, H4B, YWO |
| 2 | 84 | 0.47 | 0.82 | 15 | empty |
| 3 | 110 | 0.41 | 0.76 | 24 | empty |
| 4 | 68 | 0.30 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 706 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 4UX6 · The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide… · 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 4UX6 · PDBe 4UX6 · UniProt P29477
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