MolNFT v1 · #124823 · protein
1-deoxy-D-xylulose 5-phosphate reductoisomerase from vibrio vulnificus
5KQO: “1-deoxy-D-xylulose 5-phosphate reductoisomerase from vibrio vulnificus”. X-ray diffraction, 1 ligand (PO4), 6 pockets (best druggability 0.72). MolNFT v1 #124823 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5KQO
- Type
- protein
- Length
- 795 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 1-deoxy-D-xylulose 5-phosphate reductoisomerase
- EC
- 1.1.1.267
- UniProt
- Q8DBF5
- Ligands
- PO4
- Pockets
- 6 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 1-deoxy-D-xylulose 5-phosphate reductoisomerase (EC 1.1.1.267) | protein | 398 | 49% helix, 15% strand | Q8DBF5 |
| B | 1-deoxy-D-xylulose 5-phosphate reductoisomerase (EC 1.1.1.267) | protein | 397 | 51% helix, 15% strand | Q8DBF5 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 5 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 619 | 0.72 | 0.80 | 74 | PO4, EDO |
| 2 | 579 | 0.72 | 0.80 | 73 | PO4, EDO |
| 3 | 245 | 0.71 | 0.86 | 36 | EDO |
| 4 | 139 | 0.45 | 0.76 | 21 | empty |
| 5 | 76 | 0.38 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1603 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 5KQO · 1-deoxy-D-xylulose 5-phosphate reductoisomerase from Vibrio vulnificus · the same entry in another collection · chain A against A, TM-score 1.00
- Q8DBF5 · AlphaFold monomer V2.0 prediction for 1-deoxy-D-xylulose 5-phosphate reductoisomerase… · a predicted model of the same protein · chain A against A, TM-score 0.94
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 Q8DBF5
- Elsewhere: RCSB PDB 5KQO · PDBe 5KQO · UniProt Q8DBF5
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