Research workbench
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(aminomethyl)-4-(oxazol-4- YLMETHOXY)PHENYL)-4-methylquinolin-2-amine
Analyse Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6POC
- Type
- protein
- Length
- 829 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
- P29475
- Ligands
- OU4, HEM, ZN
- Pockets
- 12 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 416 | 39% helix, 16% strand | P29475 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 413 | 39% helix, 15% strand | P29475 |
Ligands and binding sites
- OU4 · 7-{3-(aminomethyl)-4-[(1,3-oxazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine · ligand · 4 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 550 | 0.85 | 0.90 | 94 | HEM, OU4 |
| 2 | 313 | 0.79 | 0.89 | 49 | HEM, OU4 |
| 3 | 79 | 0.62 | 0.90 | 14 | OU4 |
| 4 | 258 | 0.54 | 0.76 | 39 | empty |
| 5 | 55 | 0.45 | 0.84 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2827 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 6POC · Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in… · 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 P29475
- Elsewhere: RCSB PDB 6POC · PDBe 6POC · UniProt P29475
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