MolNFT v1 · #23264 · protein
Acetate kinase complexed with ADP, ALF3 and acetate
1TUY: “Acetate kinase complexed with ADP, ALF3 and acetate”. X-ray diffraction, 3 ligands (ADP, AF3, SO4), 12 pockets (best druggability 0.83). MolNFT v1 #23264 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1TUY
- Type
- protein
- Length
- 797 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetate kinase
- EC
- 2.7.2.1
- UniProt
- P38502
- Ligands
- ADP, AF3, SO4
- Pockets
- 12 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetate kinase (EC 2.7.2.1) | protein | 399 | 41% helix, 19% strand | P38502 |
| B | Acetate kinase (EC 2.7.2.1) | protein | 398 | 40% helix, 19% strand | P38502 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- AF3 · Aluminum fluoride · ligand · chains B
- SO4 · Sulfate ion · ion · chains A
- ACY · Acetic acid · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 193 | 0.83 | 0.97 | 37 | empty |
| 2 | 442 | 0.60 | 0.75 | 41 | SO4, ADP |
| 3 | 246 | 0.55 | 0.77 | 26 | AF3, ACY |
| 4 | 109 | 0.47 | 0.80 | 31 | empty |
| 5 | 91 | 0.45 | 0.80 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 3156 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
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 P38502
- Elsewhere: RCSB PDB 1TUY · PDBe 1TUY · UniProt P38502
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