Research workbench
Structure of murine inos oxygenase domain with inhibitor ar-C132283
Analyse Structure of murine inos oxygenase domain with inhibitor ar-C132283 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3E6L
- Type
- protein
- Length
- 826 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, A11, SO4
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 413 | 41% 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
- A11 · Ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 9 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
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1059 | 0.80 | 0.81 | 76 | SO4, HEM, H4B, A11 |
| 2 | 1058 | 0.80 | 0.81 | 73 | HEM, H4B, A11 |
| 3 | 254 | 0.58 | 0.78 | 26 | empty |
| 4 | 72 | 0.42 | 0.81 | 15 | empty |
| 5 | 106 | 0.41 | 0.77 | 23 | SO4 |
Interfaces
1 interface between chains.
- A–B · 180 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3E6L · Structure of murine INOS oxygenase domain with inhibitor AR-C132283 · 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 3E6L · PDBe 3E6L · UniProt P29477
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