MolNFT v1 · #46034 · protein
Bovine endothelial nitric oxide synthase substrate complex
2NSE: “Bovine endothelial nitric oxide synthase substrate complex”. X-ray diffraction, 5 ligands (ARG, HEM, H4B), 13 pockets (best druggability 0.85). MolNFT v1 #46034 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2NSE
- Type
- protein
- Length
- 830 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
- ARG, HEM, H4B, CAC, ZN
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase (EC 1.14.13.39) | protein | 416 | 36% helix, 16% strand | P29473 |
| B | Nitric oxide synthase (EC 1.14.13.39) | protein | 414 | 38% helix, 16% strand | P29473 |
Ligands and binding sites
- ARG · Arginine · ligand · 2 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
- CAC · Cacodylate ion · metal · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- GOL · Glycerol · additive · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1194 | 0.85 | 0.86 | 107 | ARG, HEM, H4B |
| 2 | 1132 | 0.84 | 0.85 | 91 | ARG, HEM, H4B, GOL |
| 3 | 341 | 0.60 | 0.78 | 52 | empty |
| 4 | 107 | 0.53 | 0.83 | 23 | empty |
| 5 | 86 | 0.52 | 0.84 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2814 Ų buried · 37 hydrogen bonds · protein-protein
Compared structures
- 2NSE · Bovine endothelial nitric oxide synthase substrate complex · the same entry in another collection · chain B against B, 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 2NSE · PDBe 2NSE · UniProt P29473
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