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Structure of murine inos oxygenase domain with inhibitor ar-C130232
Analyse Structure of murine inos oxygenase domain with inhibitor ar-C130232 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3E68
- Type
- protein
- Length
- 825 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
- AT6, HEM, H4B, SO4
- Pockets
- 6 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 415 | 41% helix, 15% strand | P29477 |
| B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 410 | 41% helix, 15% strand | P29477 |
Ligands and binding sites
- AT6 · N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide · 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 · 5 copies · chains A
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
- BOG · octyl beta-D-glucopyranoside · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1116 | 0.81 | 0.82 | 74 | AT6, HEM, H4B, EDO |
| 2 | 1151 | 0.81 | 0.82 | 75 | AT6, HEM, H4B, EDO |
| 3 | 304 | 0.63 | 0.80 | 31 | empty |
| 4 | 88 | 0.47 | 0.82 | 21 | empty |
| 5 | 75 | 0.46 | 0.82 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 183 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3E68 · Structure of murine INOS oxygenase domain with inhibitor AR-C130232 · 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 3E68 · PDBe 3E68 · UniProt P29477
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