MolNFT v1 · #20757 · protein
Crystal structure of THI1 protein from arabidopsis thaliana
1RP0 · Thiazole biosynthetic enzyme: “Crystal structure of THI1 protein from arabidopsis thaliana”. X-ray diffraction, 3 ligands (AHZ, HTO, ZN), 3 pockets (best druggability 0.79). MolNFT v1 #20757 on GenesisL1: 3D structure, binding sites…
- PDB
- 1RP0
- Type
- protein
- Length
- 556 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thiazole biosynthetic enzyme
- UniProt
- Q38814
- Ligands
- AHZ, HTO, ZN
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Thiazole biosynthetic enzyme | protein | 278 | 35% helix, 24% strand | Q38814 |
Ligands and binding sites
- AHZ · Adenosine diphosphate 5-(beta-ethyl)-4-methyl-thiazole-2-carboxylic acid · ligand · 2 copies · chains A, B
- HTO · Heptane-1,2,3-triol · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 792 | 0.79 | 0.82 | 66 | empty |
| 2 | 342 | 0.69 | 0.82 | 45 | ZN, AHZ |
| 3 | 330 | 0.68 | 0.82 | 45 | ZN, AHZ |
Interfaces
1 interface between chains.
- A–B · 1496 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 1RP0 · Crystal Structure of Thi1 protein from Arabidopsis thaliana · the same entry in another collection · chain A against A, TM-score 1.00
- Q38814 · AlphaFold monomer V2.0 prediction for thiamine thiazole synthase, chloroplastic (Q38814) · a predicted model of the same protein · 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 Q38814
- Elsewhere: RCSB PDB 1RP0 · PDBe 1RP0 · UniProt Q38814
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