Research workbench
Murine inducible nitric oxide synthase oxygenase domain in complex with W1400 inhibitor.
Analyse Murine inducible 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
- 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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