Research workbench
Structure of endothelial nitric oxide synthase heme domain complexed with 6,6'-(2,2'-(5-amino-1,3-PHENYLENE)BIS(ETHANE-2,1-DIYL))BIS(4- methylpyridin-2-amine)
Analyse Structure of endothelial nitric oxide synthase heme domain complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3N5Q
- Type
- protein
- Length
- 806 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase
- EC
- 1.14.13.39
- UniProt
- P29473
- Ligands
- HEM, CAD, H4B, XFN, ZN
- Pockets
- 10 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase (EC 1.14.13.39) | protein | 403 | 40% helix, 14% strand | P29473 |
| B | Nitric oxide synthase (EC 1.14.13.39) | protein | 403 | 39% helix, 15% strand | P29473 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- CAD · Cacodylic acid · ligand · 2 copies · chains A, B
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
- XFN · 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine) · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1029 | 0.85 | 0.86 | 94 | HEM, H4B, XFN |
| 2 | 1055 | 0.85 | 0.85 | 83 | HEM, H4B, XFN |
| 3 | 91 | 0.56 | 0.85 | 18 | empty |
| 4 | 89 | 0.52 | 0.84 | 20 | empty |
| 5 | 118 | 0.47 | 0.79 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 2813 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 3N5Q · Structure of endothelial nitric oxide synthase heme domain complexed with… · 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 P29473
- Elsewhere: RCSB PDB 3N5Q · PDBe 3N5Q · UniProt P29473
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