MolNFT v1 · #62172 · protein
Structure of murine inos oxygenase domain with inhibitor ar- C102222
3E7T · Nitric oxide synthase, inducible: “Structure of murine inos oxygenase domain with inhibitor ar- C102222”. X-ray diffraction, 4 ligands (HEM, HBI, B14), 8 pockets (best druggability 0.80). MolNFT v1 #62172 on GenesisL1: 3D structure…
- PDB
- 3E7T
- 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, HBI, B14, SO4
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 413 | 38% helix, 14% strand | P29477 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- HBI · 7,8-dihydrobiopterin · ligand · 2 copies · chains A, B
- B14 · 1-(6-cyano-3-pyridylcarbonyl)-5',8'-difluorospiro[piperidine-4,2'(1'H)-quinazoline]-4'-amine · ligand · 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
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 | 1143 | 0.80 | 0.81 | 74 | HEM, HBI, B14 |
| 2 | 1177 | 0.80 | 0.81 | 73 | HEM, HBI, B14 |
| 3 | 247 | 0.57 | 0.78 | 30 | empty |
| 4 | 85 | 0.50 | 0.83 | 17 | empty |
| 5 | 90 | 0.46 | 0.81 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 164 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3E7T · Structure of murine iNOS oxygenase domain with inhibitor AR-C102222 · 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 3E7T · PDBe 3E7T · UniProt P29477
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