Research workbench
Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6-{{(3'R,4'R)-3'-[2"-(3'''- FLUOROPHENETHYLAMINO)ETHOXY]PYRROLIDIN-4'-YL}METHYL}-4-methylpyridin- 2-amine
Analyse Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3NLQ
- 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, JRR, ZN
- Pockets
- 10 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 407 | 40% helix, 15% strand | P29476 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 411 | 39% 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
- JRR · 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]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
- EDO · 1,2-ethanediol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 991 | 0.85 | 0.86 | 94 | HEM, H4B, JRR, ACT, EDO |
| 2 | 1006 | 0.85 | 0.85 | 87 | HEM, H4B, JRR, ACT |
| 3 | 223 | 0.53 | 0.77 | 39 | empty |
| 4 | 56 | 0.45 | 0.84 | 12 | empty |
| 5 | 119 | 0.40 | 0.75 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2753 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 3NLQ · Structure of 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 3NLQ · PDBe 3NLQ · UniProt P29476
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