MolNFT v1 · #39936 · protein
Crystal structure of human prostacyclin synthase
2IAG: “Crystal structure of human prostacyclin synthase”. X-ray diffraction, 2 ligands (HEM, NA), 7 pockets (best druggability 0.86). MolNFT v1 #39936 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2IAG
- Type
- protein
- Length
- 939 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Prostacyclin synthase
- EC
- 5.3.99.4
- UniProt
- Q16647
- Ligands
- HEM, NA
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Prostacyclin synthase (EC 5.3.99.4) | protein | 471 | 52% helix, 14% strand | Q16647 |
| B | Prostacyclin synthase (EC 5.3.99.4) | protein | 468 | 53% helix, 13% strand | Q16647 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 987 | 0.86 | 0.87 | 80 | HEM |
| 2 | 1145 | 0.85 | 0.86 | 78 | HEM |
| 3 | 973 | 0.80 | 0.82 | 92 | empty |
| 4 | 233 | 0.52 | 0.76 | 30 | empty |
| 5 | 100 | 0.37 | 0.74 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 808 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
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 Q16647
- Elsewhere: RCSB PDB 2IAG · PDBe 2IAG · UniProt Q16647
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