Research workbench
Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-YL)METHOXY]-5- ((METHYLAMINO)METHYL)BENZONITRILE
Analyse Structure of human endothelial nitric oxide synthase heme domain in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5UOA
- Type
- protein
- Length
- 803 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
- 8EY, HEM, ZN, GD, CL
- Pockets
- 7 · 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, endothelial (EC 1.14.13.39) | protein | 401 | 38% helix, 15% strand | P29474 |
| B | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 402 | 39% helix, 15% strand | P29474 |
Ligands and binding sites
- 8EY · 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile · ligand · 4 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 3 copies · chains A, B
- GD · Gadolinium atom · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · 8 copies · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1092 | 0.85 | 0.86 | 98 | HEM, 8EY, ZN, CL |
| 2 | 1119 | 0.83 | 0.84 | 89 | HEM, 8EY |
| 3 | 88 | 0.56 | 0.86 | 20 | empty |
| 4 | 96 | 0.54 | 0.84 | 21 | empty |
| 5 | 118 | 0.41 | 0.76 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 2592 Ų buried · 40 hydrogen bonds · protein-protein
Compared structures
- 5UOA · Structure of human endothelial nitric oxide synthase heme domain in complex 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 P29474
- Elsewhere: RCSB PDB 5UOA · PDBe 5UOA · UniProt P29474
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