MolNFT v1 · #94165 · protein
Crystal structure of glucose 1-phosphate thymidylyltransferase from aneurinibacillus thermoaerophilus complexed with udp-N- acetylglucosamine
4HOC · Glucose-1-phosphate thymidylyltransferase: “Crystal structure of glucose 1-phosphate thymidylyltransferase from aneurinibacillus thermoaerophilus…”. X-ray diffraction, 2 ligands (UD1, SO4), 9 pockets (best druggability 0.73). MolNFT…
- PDB
- 4HOC
- Type
- protein
- Length
- 572 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
- UD1, SO4
- Pockets
- 9 · best druggability 0.73
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 | 286 | 38% helix, 22% strand | Q9AGY4 |
| B | Glucose-1-phosphate thymidylyltransferase (EC 2.7.7.24) | protein | 286 | 37% helix, 23% strand | Q9AGY4 |
Ligands and binding sites
- UD1 · Uridine-diphosphate-N-acetylglucosamine · ligand · 2 copies · chains A, B
- 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
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 51 | 0.73 | 1.00 | 13 | empty |
| 2 | 535 | 0.69 | 0.79 | 46 | UD1 |
| 3 | 509 | 0.67 | 0.78 | 46 | UD1 |
| 4 | 147 | 0.54 | 0.81 | 21 | empty |
| 5 | 170 | 0.54 | 0.79 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1646 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4HOC · 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 4HOC · PDBe 4HOC · UniProt Q9AGY4
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