MolNFT v1 · #62296 · protein
Structure of inhibited murine inos oxygenase domain
3EBD · Nitric oxide synthase, inducible: “Structure of inhibited murine inos oxygenase domain”. X-ray diffraction, 4 ligands (HEM, H4B, 329), 8 pockets (best druggability 0.80). MolNFT v1 #62296 on GenesisL1: 3D structure, binding sites…
- PDB
- 3EBD
- 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, 329, SO4
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 421 | 41% 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
- 329 · (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine · 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
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 938 | 0.80 | 0.82 | 66 | HEM, 329 |
| 2 | 967 | 0.80 | 0.81 | 66 | HEM, H4B, 329 |
| 3 | 277 | 0.55 | 0.76 | 32 | empty |
| 4 | 149 | 0.49 | 0.78 | 33 | empty |
| 5 | 86 | 0.46 | 0.81 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 133 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3EBD · 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 3EBD · PDBe 3EBD · UniProt P29477
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