MolNFT v1 · #10671 · protein
Crystal structure of hematopoietic prostaglandin D synthase
1IYI: “Crystal structure of hematopoietic prostaglandin D synthase”. X-ray diffraction, 2 ligands (GSH, CA), 5 pockets (best druggability 0.83). MolNFT v1 #10671 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1IYI
- Type
- protein
- Length
- 792 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hematopoietic prostaglandin D synthase
- EC
- 5.3.99.2
- UniProt
- O60760
- Ligands
- GSH, CA
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 56% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Hematopoietic prostaglandin D synthase (EC 5.3.99.2) | protein | 198 | 56% helix, 10% strand | O60760 |
Ligands and binding sites
- GSH · Glutathione · ligand · 4 copies · chains A, D, B, C
- CA · Calcium ion · metal · 2 copies · chains B, C, A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1194 | 0.83 | 0.84 | 129 | GSH, CA |
| 2 | 1141 | 0.76 | 0.78 | 93 | GSH, CA |
| 3 | 104 | 0.65 | 0.90 | 24 | empty |
| 4 | 107 | 0.59 | 0.86 | 25 | empty |
| 5 | 212 | 0.51 | 0.76 | 28 | empty |
Interfaces
3 interfaces between chains.
- A–D · 1416 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 1413 Ų buried · 15 hydrogen bonds · protein-protein
- C–D · 479 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 1IYI · Crystal structure of hematopoietic prostaglandin D synthase · the same entry in another collection · chain A against A, TM-score 1.00
- O60760 · AlphaFold monomer V2.0 prediction for hematopoietic prostaglandin D synthase (O60760) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 O60760
- Elsewhere: RCSB PDB 1IYI · PDBe 1IYI · UniProt O60760
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