Research workbench
Rat neuronal nitric oxide synthase oxygenase domain in complex with W1400 inhibitor.
Analyse Rat neuronal nitric oxide synthase oxygenase domain in complex with W1400… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1QWC
- Type
- protein
- Length
- 420 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, 14W, ZN
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric-oxide synthase, brain (EC 1.14.13.39) | protein | 420 | 38% helix, 14% strand | P29476 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · chains A
- 14W · N-(3-(aminomethyl)benzyl)acetamidine · ligand · chains A
- ZN · Zinc ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1065 | 0.80 | 0.82 | 84 | ZN, HEM, H4B, 14W |
| 2 | 121 | 0.46 | 0.79 | 19 | empty |
| 3 | 72 | 0.35 | 0.77 | 16 | empty |
| 4 | 61 | 0.29 | 0.75 | 11 | empty |
Compared structures
- 1QWC · Rat neuronal nitric oxide synthase oxygenase domain in complex with W1400 inhibitor. · 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 1QWC · PDBe 1QWC · UniProt P29476
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