MolNFT v1 · #188444 · protein
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-YL)PROP-1-yn-1- yl)-4-methylpyridin-2-amine
7TSD · Nitric oxide synthase, brain: “Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, K7U), 5 pockets (best druggability 0.80). MolNFT v1 #188444 on…
- PDB
- 7TSD
- Type
- protein
- Length
- 415 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, brain
- EC
- 1.14.13.39
- UniProt
- P29476
- Ligands
- HEM, H4B, K7U, ZN
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 415 | 39% helix, 15% strand | P29476 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · chains A
- K7U · 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine · ligand · chains A
- ZN · Zinc ion · metal · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 914 | 0.80 | 0.82 | 70 | HEM, ACT, K7U |
| 2 | 109 | 0.40 | 0.76 | 15 | empty |
| 3 | 61 | 0.38 | 0.79 | 15 | empty |
| 4 | 75 | 0.37 | 0.77 | 18 | empty |
| 5 | 64 | 0.37 | 0.78 | 13 | empty |
Compared structures
- 7TSD · Structure of rat neuronal nitric oxide synthase R349A mutant 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 7TSD · PDBe 7TSD · UniProt P29476
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