MolNFT v1 · #72351 · protein
Structure of neuronal nitric oxide synthase heme domain in complex with 4-(2-(5-(2-(6-amino-4-methylpyridin-2-YL)ETHYL)PYRIDIN-3-yl) ethyl)-6-methylpyridin-2-amine
3N5X: “Structure of neuronal nitric oxide synthase heme domain in complex with…”. X-ray diffraction, 4 ligands (XFK, HEM, ZN), 13 pockets (best druggability 0.85). MolNFT v1 #72351 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3N5X
- 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
- XFK, HEM, ZN, CL
- Pockets
- 13 · 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 (EC 1.14.13.39) | protein | 407 | 40% helix, 16% strand | P29476 |
| B | Nitric oxide synthase (EC 1.14.13.39) | protein | 411 | 40% helix, 16% strand | P29476 |
Ligands and binding sites
- XFK · 6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-3-yl}ethyl)-4-methylpyridin-2-amine · ligand · 4 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 3 copies · chains A, B
- CL · Chloride ion · ion · 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
13 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 995 | 0.85 | 0.86 | 97 | HEM, XFK, ACT, CL, ZN |
| 2 | 1024 | 0.85 | 0.86 | 89 | ZN, HEM, XFK, ACT, CL |
| 3 | 84 | 0.41 | 0.78 | 16 | empty |
| 4 | 50 | 0.40 | 0.82 | 11 | empty |
| 5 | 88 | 0.39 | 0.77 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 2746 Ų buried · 53 hydrogen bonds · protein-protein
Compared structures
- 3N5X · 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 3N5X · PDBe 3N5X · UniProt P29476
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