MolNFT v1 · #24191 · protein
Crystal structure of the dihydroxyacetone kinase of C. freundii (native form)
1UN8: “Crystal structure of the dihydroxyacetone kinase of C. freundii (native form)”. X-ray diffraction, 1 ligand (MYY), 9 pockets (best druggability 0.81). MolNFT v1 #24191 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1UN8
- Type
- protein
- Length
- 1,084 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydroxyacetone kinase
- EC
- 2.7.1.29
- UniProt
- P45510
- Ligands
- MYY
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydroxyacetone kinase (EC 2.7.1.29) | protein | 542 | 45% helix, 16% strand | P45510 |
Ligands and binding sites
- MYY · (2R)-3-(phosphonooxy)-2-(tetradecanoyloxy)propyl palmitate · ligand · 2 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 468 | 0.81 | 0.88 | 40 | MYY |
| 2 | 1129 | 0.81 | 0.82 | 111 | empty |
| 3 | 483 | 0.79 | 0.85 | 38 | MYY |
| 4 | 292 | 0.61 | 0.79 | 42 | empty |
| 5 | 286 | 0.56 | 0.77 | 46 | empty |
Interfaces
1 interface between chains.
- A–B · 4886 Ų buried · 61 hydrogen bonds · protein-protein
Compared structures
- 1UN8 · Crystal structure of the dihydroxyacetone kinase of C. freundii (native form) · the same entry in another collection · chain A against A, TM-score 1.00
- P45510 · AlphaFold monomer V2.0 prediction for dihydroxyacetone kinase (P45510) · a predicted model of the same protein · chain B against A, TM-score 0.71
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 P45510
- Elsewhere: RCSB PDB 1UN8 · PDBe 1UN8 · UniProt P45510
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