MolNFT v1 · #94157 · protein
Crystal structure of glucose 1-phosphate thymidylyltransferase from aneurinibacillus thermoaerophilus complexed with thymidine and glucose-1-phosphate
4HO4 · Glucose-1-phosphate thymidylyltransferase: “Crystal structure of glucose 1-phosphate thymidylyltransferase from aneurinibacillus thermoaerophilus…”. X-ray diffraction, 3 ligands (THM, G1P, SO4), 6 pockets (best druggability 0.74).…
- PDB
- 4HO4
- Type
- protein
- Length
- 586 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glucose-1-phosphate thymidylyltransferase
- EC
- 2.7.7.24
- UniProt
- Q9AGY4
- Ligands
- THM, G1P, SO4
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glucose-1-phosphate thymidylyltransferase (EC 2.7.7.24) | protein | 289 | 38% helix, 24% strand | Q9AGY4 |
| B | Glucose-1-phosphate thymidylyltransferase (EC 2.7.7.24) | protein | 297 | 38% helix, 22% strand | Q9AGY4 |
Ligands and binding sites
- THM · Thymidine · ligand · 4 copies · chains A, B
- G1P · 1-O-phosphono-alpha-D-glucopyranose · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 745 | 0.74 | 0.79 | 61 | THM |
| 2 | 444 | 0.72 | 0.82 | 40 | G1P, THM |
| 3 | 246 | 0.69 | 0.85 | 42 | THM |
| 4 | 254 | 0.62 | 0.81 | 33 | THM |
| 5 | 148 | 0.44 | 0.76 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1808 Ų buried · 31 hydrogen bonds · protein-protein
Compared structures
- 4HO4 · Crystal structure of glucose 1-phosphate thymidylyltransferase from Aneurinibacillus… · the same entry in another collection · 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 Q9AGY4
- Elsewhere: RCSB PDB 4HO4 · PDBe 4HO4 · UniProt Q9AGY4
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