MolNFT v1 · #47212 · protein
Murine inducible nitric oxide synthase oxygenase domain (delta 114) 4-(BENZO[1,3]DIOXOL-5-yloxy)-2-(4-imidazol-1- yl-phenoxy)-pyrimidine complex
2ORR · Nitric oxide synthase, inducible: “Murine inducible nitric oxide synthase oxygenase domain (delta 114)…”. X-ray diffraction, 2 ligands (HEM, 333), 6 pockets (best druggability 0.65). MolNFT v1 #47212 on GenesisL1: 3D structure…
- PDB
- 2ORR
- Type
- protein
- Length
- 291 residues
- Chains
- 1
- 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, 333
- Pockets
- 6 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 291 | 38% helix, 16% strand | P29477 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 333 · 4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine · ligand · chains A
- EDO · 1,2-ethanediol · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 312 | 0.65 | 0.80 | 34 | HEM, 333 |
| 2 | 85 | 0.43 | 0.80 | 15 | empty |
| 3 | 121 | 0.42 | 0.76 | 23 | empty |
| 4 | 68 | 0.41 | 0.80 | 19 | empty |
| 5 | 51 | 0.31 | 0.77 | 18 | empty |
Compared structures
- 2ORR · Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114)… · 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 2ORR · PDBe 2ORR · UniProt P29477
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