MolNFT v1 · #72349 · protein
Structure of neuronal nitric oxide synthase heme domain in complex with 4-(3-(2-(6-amino-4-methylpyridin-2-YL)ETHYL)PHENETHYL)-6- methylpyridin-2-amine
3N5V: “Structure of neuronal nitric oxide synthase heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, XFH), 10 pockets (best druggability 0.88). MolNFT v1 #72349 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3N5V
- Type
- protein
- Length
- 818 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
- P29476
- Ligands
- HEM, H4B, XFH, ZN
- Pockets
- 10 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase (EC 1.14.13.39) | protein | 407 | 41% helix, 15% strand | P29476 |
| B | Nitric oxide synthase (EC 1.14.13.39) | protein | 411 | 40% helix, 15% strand | P29476 |
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
- XFH · 6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 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
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 880 | 0.88 | 0.90 | 135 | HEM, XFH, H4B |
| 2 | 75 | 0.62 | 0.90 | 12 | H4B |
| 3 | 144 | 0.46 | 0.76 | 28 | empty |
| 4 | 120 | 0.44 | 0.77 | 24 | empty |
| 5 | 54 | 0.43 | 0.83 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 2752 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 3N5V · Structure of neuronal 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 P29476
- Elsewhere: RCSB PDB 3N5V · PDBe 3N5V · UniProt P29476
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.