MolNFT v1 · #62267 · protein
Structure of inhibited murine inos oxygenase domain
3EAI · Nitric oxide synthase, inducible: “Structure of inhibited murine inos oxygenase domain”. X-ray diffraction, 4 ligands (HEM, H4B, 328), 9 pockets (best druggability 0.80). MolNFT v1 #62267 on GenesisL1: 3D structure, binding sites…
- PDB
- 3EAI
- Type
- protein
- Length
- 842 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, 328, SO4
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 421 | 40% helix, 14% 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
- 328 · 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1018 | 0.80 | 0.81 | 74 | HEM, H4B, 328 |
| 2 | 1004 | 0.80 | 0.81 | 77 | HEM, H4B, 328 |
| 3 | 295 | 0.60 | 0.78 | 30 | empty |
| 4 | 153 | 0.51 | 0.79 | 35 | empty |
| 5 | 91 | 0.45 | 0.80 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 185 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3EAI · Structure of inhibited murine iNOS oxygenase domain · 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 3EAI · PDBe 3EAI · UniProt P29477
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