MolNFT v1 · #62266 · protein
Structure of inhibited human enos oxygenase domain
3EAH · Nitric oxide synthase, endothelial: “Structure of inhibited human enos oxygenase domain”. X-ray diffraction, 4 ligands (HEC, 327, ZN), 8 pockets (best druggability 0.85). MolNFT v1 #62266 on GenesisL1: 3D structure, binding sites…
- PDB
- 3EAH
- Type
- protein
- Length
- 800 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, endothelial
- EC
- 1.14.13.39
- UniProt
- P29474
- Ligands
- HEC, 327, ZN, CL
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 399 | 41% helix, 17% strand | P29474 |
| B | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 401 | 40% helix, 15% strand | P29474 |
Ligands and binding sites
- HEC · Heme C · ligand · 2 copies · chains A, B
- 327 · (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1159 | 0.85 | 0.86 | 113 | HEC, 327, CL, MPD |
| 2 | 1076 | 0.83 | 0.84 | 76 | MPD, CL, HEC, 327 |
| 3 | 109 | 0.54 | 0.83 | 18 | empty |
| 4 | 86 | 0.51 | 0.83 | 19 | empty |
| 5 | 87 | 0.33 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2610 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 3EAH · Structure of inhibited human eNOS 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 P29474
- Elsewhere: RCSB PDB 3EAH · PDBe 3EAH · UniProt P29474
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.