Research workbench
Structure of murine inos oxygenase domain with inhibitor ar-C118901
Analyse Structure of murine inos oxygenase domain with inhibitor ar-C118901 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3E6T
- 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
- HEM, H4B, 1A2
- Pockets
- 8 · 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 | 40% helix, 14% strand | P29477 |
| B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 410 | 42% 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
- 1A2 · 5-(4'-amino-1'-ethyl-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazoline]-1-ylcarbonyl)picolinonitrile · ligand · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1193 | 0.81 | 0.82 | 79 | HEM, H4B, 1A2 |
| 2 | 1192 | 0.80 | 0.81 | 80 | HEM, H4B, 1A2 |
| 3 | 251 | 0.57 | 0.78 | 29 | empty |
| 4 | 99 | 0.49 | 0.82 | 20 | empty |
| 5 | 84 | 0.45 | 0.81 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 152 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3E6T · Structure of murine INOS oxygenase domain with inhibitor AR-C118901 · 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 3E6T · PDBe 3E6T · UniProt P29477
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