Research workbench
Structure of murine inos oxygenase domain with inhibitor ar-C94864
Analyse Structure of murine inos oxygenase domain with inhibitor ar-C94864 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3E7I
- Type
- protein
- Length
- 840 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
- B2, HEM, H4B, ZN, SO4
- Pockets
- 13 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 420 | 36% helix, 14% strand | P29477 |
Ligands and binding sites
- B2 · (2R)-5-fluoro-2-(2-thienyl)-1,2-dihydroquinazolin-4-amine · ligand · 3 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
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1170 | 0.80 | 0.81 | 77 | HEM, H4B, B2 |
| 2 | 1114 | 0.79 | 0.80 | 72 | HEM, B2 |
| 3 | 283 | 0.64 | 0.81 | 28 | empty |
| 4 | 102 | 0.57 | 0.86 | 23 | empty |
| 5 | 69 | 0.50 | 0.85 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 284 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3E7I · Structure of murine inos oxygenase domain with inhibitor AR-C94864 · 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 3E7I · PDBe 3E7I · UniProt P29477
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