MolNFT v1 · #4105 · protein
Murine inducible nitric oxide synthase oxygenase domain (delta 114) (N-[(1,3-benzodioxol-5-YL)METHYL]-1-[2-(1H-imidazol-1-YL)PYRIMIDIN-4- yl]-4-(methoxycarbonyl)-piperazine-2-acetamide complex
1DD7: “Murine inducible nitric oxide synthase oxygenase domain (delta 114)…”. X-ray diffraction, 3 ligands (HEM, 1PM, SO3), 5 pockets (best druggability 0.65). MolNFT v1 #4105 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1DD7
- Type
- protein
- Length
- 295 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inducible nitric oxide synthase
- EC
- 1.14.13.39
- UniProt
- P29477
- Ligands
- HEM, 1PM, SO3
- Pockets
- 5 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inducible nitric oxide synthase (EC 1.14.13.39) | protein | 295 | 38% helix, 16% strand | P29477 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 1PM · methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate · ligand · chains A
- SO3 · Sulfite ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 307 | 0.65 | 0.81 | 31 | HEM, 1PM |
| 2 | 83 | 0.41 | 0.79 | 16 | empty |
| 3 | 59 | 0.39 | 0.80 | 18 | empty |
| 4 | 75 | 0.34 | 0.76 | 15 | empty |
| 5 | 56 | 0.32 | 0.77 | 20 | empty |
Compared structures
- 1DD7 · Murine inducible nitric oxide synthase oxygenase domain (delta 114)… · the same entry in another collection · chain A against A, TM-score 1.00
- P29477 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, inducible (P29477) · a predicted model of the same protein · chain A against A, TM-score 0.94
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 1DD7 · PDBe 1DD7 · UniProt P29477
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