MolNFT v1 · #128509 · protein
Bovine endothelial nitric oxide synthase, H4B-free, hydroxy-arg complex
5NSE · Protein (nitric oxide synthase): “Bovine endothelial nitric oxide synthase, H4B-free, hydroxy-arg complex”. X-ray diffraction, 4 ligands (HEM, HAR, CAD), 13 pockets (best druggability 0.86). MolNFT v1 #128509 on GenesisL1: 3D…
- PDB
- 5NSE
- Type
- protein
- Length
- 830 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (nitric oxide synthase)
- EC
- 1.14.13.39
- UniProt
- P29473
- Ligands
- HEM, HAR, CAD, ZN
- Pockets
- 13 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein (nitric oxide synthase) (EC 1.14.13.39) | protein | 416 | 39% helix, 15% strand | P29473 |
| B | Protein (nitric oxide synthase) (EC 1.14.13.39) | protein | 414 | 39% helix, 16% strand | P29473 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- HAR · N-omega-hydroxy-L-arginine · ligand · 2 copies · chains A, B
- CAD · Cacodylic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1059 | 0.86 | 0.87 | 95 | ACT, HEM, HAR, GOL |
| 2 | 1115 | 0.84 | 0.85 | 97 | ACT, HEM, HAR, GOL |
| 3 | 89 | 0.73 | 0.96 | 20 | empty |
| 4 | 286 | 0.57 | 0.77 | 43 | empty |
| 5 | 89 | 0.56 | 0.86 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2885 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 5NSE · Bovine endothelial nitric oxide synthase, H4B-free, hydroxy-arg complex · the same entry in another collection · chain A against A, TM-score 1.00
- P29473 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, endothelial (P29473) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 5NSE · PDBe 5NSE · UniProt P29473
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