MolNFT v1 · #19839 · protein
Rat neuronal nitric oxide synthase oxygenase domain in complex with W1400 inhibitor.
1QWC · Nitric-oxide synthase, brain: “Rat neuronal nitric oxide synthase oxygenase domain in complex with W1400 inhibitor.”. X-ray diffraction, 4 ligands (HEM, H4B, 14W), 4 pockets (best druggability 0.80). MolNFT v1 #19839 on GenesisL1…
- 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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