MolNFT v1 · #75344 · protein
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-difluoro-2-(3-CHLOROPHENYL)ETHYL)AMINO) ETHOXY)PYRROLIDIN-3-YL)METHYL)-4-methylpyridin-2-amine
3PNE · Nitric oxide synthase, brain: “Structure of rat neuronal nitric oxide synthase heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, 8AX), 9 pockets (best druggability 0.86). MolNFT v1 #75344 on GenesisL1: 3D…
- PDB
- 3PNE
- Type
- protein
- Length
- 822 residues
- Chains
- 2
- 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, 8AX, ZN
- Pockets
- 9 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 410 | 41% helix, 16% strand | P29476 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 412 | 41% 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
- 8AX · 6-{[(3R,4R)-4-(2-{[2-(3-chlorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-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
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 879 | 0.86 | 0.88 | 109 | HEM, H4B, ACT, 8AX |
| 2 | 581 | 0.82 | 0.87 | 62 | HEM, H4B, ACT, 8AX |
| 3 | 85 | 0.38 | 0.77 | 16 | empty |
| 4 | 82 | 0.36 | 0.76 | 14 | empty |
| 5 | 68 | 0.36 | 0.77 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2793 Ų buried · 49 hydrogen bonds · protein-protein
Compared structures
- 3PNE · Structure of rat 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 3PNE · PDBe 3PNE · UniProt P29476
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