MolNFT v1 · #113130 · protein
Crystal structure of mouse thiamine triphosphatase in complex with thiamine triphosphate.
5A64: “Crystal structure of mouse thiamine triphosphatase in complex with thiamine triphosphate.”. X-ray diffraction, 1 ligand (V4E), 4 pockets (best druggability 0.72). MolNFT v1 #113130 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5A64
- Type
- protein
- Length
- 395 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thiamine triphosphatase
- EC
- 3.6.1.28
- UniProt
- Q8JZL3
- Ligands
- V4E
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thiamine triphosphatase (EC 3.6.1.28) | protein | 203 | 32% helix, 36% strand | Q8JZL3 |
| B | Thiamine triphosphatase (EC 3.6.1.28) | protein | 192 | 33% helix, 38% strand | Q8JZL3 |
Ligands and binding sites
- V4E · Thiamine Triphosphate · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 4 copies · chains A
- PGE · Triethylene glycol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 610 | 0.72 | 0.80 | 64 | V4E, EDO |
| 2 | 398 | 0.67 | 0.80 | 53 | V4E |
| 3 | 93 | 0.42 | 0.78 | 17 | empty |
| 4 | 139 | 0.40 | 0.74 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 437 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5A64 · Crystal structure of mouse thiamine triphosphatase in complex with thiamine triphosphate. · the same entry in another collection · chain A against A, TM-score 1.00
- Q8JZL3 · AlphaFold monomer V2.0 prediction for thiamine-triphosphatase (Q8JZL3) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 Q8JZL3
- Elsewhere: RCSB PDB 5A64 · PDBe 5A64 · UniProt Q8JZL3
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