MolNFT v1 · #57669 · protein
Catalytic intermediate analogue of threonine synthase from thermus thermophilus HB8
3AEX: “Catalytic intermediate analogue of threonine synthase from thermus thermophilus HB8”. X-ray diffraction, 2 ligands (AN7, PO4), 3 pockets (best druggability 0.78). MolNFT v1 #57669 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3AEX
- Type
- protein
- Length
- 702 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Threonine synthase
- EC
- 4.2.3.1
- UniProt
- Q5SL02
- Ligands
- AN7, PO4
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Threonine synthase (EC 4.2.3.1) | protein | 351 | 47% helix, 15% strand | Q5SL02 |
Ligands and binding sites
- AN7 · (3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 101 | 0.78 | 0.98 | 29 | AN7, PO4 |
| 2 | 113 | 0.78 | 0.97 | 31 | AN7, PO4 |
| 3 | 80 | 0.39 | 0.78 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 3404 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
- 3AEX · Catalytic intermediate analogue of threonine synthase from Thermus thermophilus HB8 · the same entry in another collection · chain B against B, 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 Q5SL02
- Elsewhere: RCSB PDB 3AEX · PDBe 3AEX · UniProt Q5SL02
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