MolNFT v1 · #68473 · protein
Structure of endothelial nitric oxide synthase heme domain complexed with N1-[(3'S,4'S)-4'-((6"-amino-4"-methylpyridin-2"-YL)METHYL) pyrrolidin-3'-yl]-N2- (3'-FLUOROPHENETHYL)ETHANE-1,2-diamine tetrahydrochloride
3JWW · Nitric oxide synthase, endothelial: “Structure of endothelial nitric oxide synthase heme domain complexed with…”. X-ray diffraction, 5 ligands (HEM, H4B, JI4), 9 pockets (best druggability 0.85). MolNFT v1 #68473 on GenesisL1: 3D…
- PDB
- 3JWW
- Type
- protein
- Length
- 807 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
- HEM, H4B, JI4, CAD, ZN
- Pockets
- 9 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 404 | 40% helix, 16% strand | P29473 |
| B | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 403 | 39% helix, 16% strand | P29473 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
- JI4 · N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine · ligand · 2 copies · chains A, B
- CAD · Cacodylic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1190 | 0.85 | 0.86 | 112 | HEM, H4B, ACT, GOL, JI4 |
| 2 | 1031 | 0.85 | 0.85 | 86 | HEM, H4B, GOL, JI4 |
| 3 | 98 | 0.57 | 0.86 | 21 | empty |
| 4 | 98 | 0.55 | 0.84 | 19 | empty |
| 5 | 88 | 0.43 | 0.79 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2854 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 3JWW · 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 3JWW · PDBe 3JWW · UniProt P29473
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