MolNFT v1 · #63978 · protein
Saccharomyces cerevisiae THI4P is a suicide thiamin thiazole synthase
3FPZ · Thiazole biosynthetic enzyme: “Saccharomyces cerevisiae THI4P is a suicide thiamin thiazole synthase”. X-ray diffraction, 2 ligands (AHZ, SO4), 7 pockets (best druggability 0.66). MolNFT v1 #63978 on GenesisL1: 3D structure, binding…
- PDB
- 3FPZ
- Type
- protein
- Length
- 618 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thiazole biosynthetic enzyme
- UniProt
- P32318
- Ligands
- AHZ, SO4
- Pockets
- 7 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thiazole biosynthetic enzyme | protein | 311 | 33% helix, 20% strand | P32318 |
| B | Thiazole biosynthetic enzyme | protein | 307 | 34% helix, 19% strand | P32318 |
Ligands and binding sites
- AHZ · Adenosine diphosphate 5-(beta-ethyl)-4-methyl-thiazole-2-carboxylic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 421 | 0.66 | 0.79 | 47 | AHZ |
| 2 | 376 | 0.65 | 0.79 | 46 | AHZ |
| 3 | 84 | 0.50 | 0.83 | 16 | empty |
| 4 | 104 | 0.50 | 0.81 | 20 | empty |
| 5 | 85 | 0.47 | 0.81 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 4451 Ų buried · 51 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 3FPZ · Saccharomyces cerevisiae THI4p is a suicide thiamin thiazole synthase · the same entry in another collection · chain A against A, TM-score 1.00
- P32318 · AlphaFold monomer V2.0 prediction for thiamine thiazole synthase (P32318) · 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 P32318
- Elsewhere: RCSB PDB 3FPZ · PDBe 3FPZ · UniProt P32318
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