MolNFT v1 · #188440 · protein
Structure of rat neuronal nitric oxide synthase R349A heme domain in complex with 6-(3-(DIMETHYLAMINO)PROPYL)-4-methylpyridin-2-amine
7TS9 · Nitric oxide synthase, brain: “Structure of rat neuronal nitric oxide synthase R349A heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, KL0), 3 pockets (best druggability 0.79). MolNFT v1 #188440 on GenesisL1: 3D…
- PDB
- 7TS9
- Type
- protein
- Length
- 412 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, KL0, ZN
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 412 | 40% 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
- KL0 · 6-[3-(dimethylamino)propyl]-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
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1173 | 0.79 | 0.80 | 101 | HEM, H4B, KL0, ACT |
| 2 | 80 | 0.38 | 0.77 | 13 | empty |
| 3 | 53 | 0.34 | 0.78 | 12 | empty |
Compared structures
- 7TS9 · Structure of rat neuronal nitric oxide synthase R349A 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 7TS9 · PDBe 7TS9 · UniProt P29476
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