Research workbench
The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (inos)
Analyse The discovery of novel, potent and highly selective inhibitors of inducible… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2Y37
- Type
- protein
- Length
- 823 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
- A54, HEM, H4B, SO4
- Pockets
- 12 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 411 | 41% helix, 16% strand | P29477 |
| B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 412 | 41% helix, 16% strand | P29477 |
Ligands and binding sites
- A54 · 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile · ligand · 2 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- GOL · Glycerol · additive · 2 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 956 | 0.81 | 0.82 | 70 | A54, HEM, H4B |
| 2 | 1011 | 0.81 | 0.82 | 70 | A54, HEM, H4B |
| 3 | 239 | 0.54 | 0.77 | 30 | empty |
| 4 | 87 | 0.47 | 0.82 | 16 | GOL |
| 5 | 93 | 0.45 | 0.80 | 15 | GOL |
Interfaces
1 interface between chains.
- A–B · 126 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2Y37 · The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide… · 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 P29477
- Elsewhere: RCSB PDB 2Y37 · PDBe 2Y37 · UniProt P29477
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