MolNFT v1 · #19832 · protein
Murine inducible nitric oxide synthase oxygenase domain in complex with W1400 inhibitor.
1QW5 · Nitric oxide synthase, inducible: “Murine inducible nitric oxide synthase oxygenase domain in complex with W1400 inhibitor.”. X-ray diffraction, 4 ligands (HEM, H4B, 14W), 8 pockets (best druggability 0.80). MolNFT v1 #19832 on…
- PDB
- 1QW5
- Type
- protein
- Length
- 838 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, inducible
- EC
- 1.14.13.39
- UniProt
- P29477
- Ligands
- HEM, H4B, 14W, ZN
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 419 | 39% helix, 15% strand | P29477 |
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
- 14W · N-(3-(aminomethyl)benzyl)acetamidine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1003 | 0.80 | 0.82 | 70 | HEM, H4B, 14W |
| 2 | 1044 | 0.80 | 0.81 | 75 | HEM, H4B, 14W |
| 3 | 318 | 0.59 | 0.77 | 32 | empty |
| 4 | 250 | 0.52 | 0.75 | 46 | empty |
| 5 | 130 | 0.44 | 0.76 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 147 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1QW5 · Murine inducible nitric oxide synthase oxygenase domain in complex with W1400 inhibitor. · the same entry in another collection · chain B against B, TM-score 1.00
- P29477 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, inducible (P29477) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P29477
- Elsewhere: RCSB PDB 1QW5 · PDBe 1QW5 · UniProt P29477
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