MolNFT v1 · #68480 · protein
Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with N1-{(3'R,4'R)-4'-[(6"-amino-4"- methylpyridin-2"-YL)METHYL]PYRROLIDIN-3'-yl}-N2-(3'-fluorophenethyl) ethane-1,2-diamine
3JX3 · Nitric oxide synthase, brain: “Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, JI5), 11 pockets (best druggability 0.86). MolNFT v1 #68480 on…
- PDB
- 3JX3
- Type
- protein
- Length
- 818 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, JI5, ZN
- Pockets
- 11 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 407 | 42% helix, 15% strand | P29476 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 411 | 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
- JI5 · N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine · 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
11 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 862 | 0.86 | 0.88 | 105 | HEM, H4B, JI5 |
| 2 | 577 | 0.81 | 0.86 | 58 | HEM, H4B, JI5, ACT |
| 3 | 98 | 0.43 | 0.78 | 17 | empty |
| 4 | 88 | 0.40 | 0.77 | 17 | empty |
| 5 | 52 | 0.39 | 0.81 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 2744 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 3JX3 · Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex… · 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 3JX3 · PDBe 3JX3 · UniProt P29476
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