MolNFT v1 · #88433 · protein
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-acetyl-2-amino-7,7-dimethyl-7,8- dihydropteridin-4(3H)-one
4CUL · Nitric oxide synthase, endothelial: “Structure of bovine endothelial nitric oxide synthase heme domain in complex with…”. X-ray diffraction, 3 ligands (ARG, HEM, WSD), 8 pockets (best druggability 0.80). MolNFT v1 #88433 on…
- PDB
- 4CUL
- Type
- protein
- Length
- 770 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
- P29473
- Ligands
- ARG, HEM, WSD
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 386 | 42% helix, 16% strand | P29473 |
| B | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 384 | 43% helix, 15% 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
- WSD · 6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · 2 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 | 1014 | 0.80 | 0.81 | 75 | ARG, HEM, WSD, ACT |
| 2 | 926 | 0.79 | 0.81 | 66 | ARG, HEM, WSD, ACT |
| 3 | 92 | 0.51 | 0.83 | 19 | empty |
| 4 | 94 | 0.51 | 0.82 | 19 | empty |
| 5 | 66 | 0.36 | 0.77 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1576 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (artifact).
Compared structures
- 4CUL · Structure of bovine endothelial nitric oxide synthase heme domain in complex with… · 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 4CUL · PDBe 4CUL · UniProt P29473
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