MolNFT v1 · #18807 · protein
Crystal structure of selenomethionine-labelled dxr in complex with fosmidomycin
1Q0H · 1-deoxy-D-xylulose 5-phosphate reductoisomerase: “Crystal structure of selenomethionine-labelled dxr in complex with fosmidomycin”. X-ray diffraction, 2 ligands (FOM, NDP), 2 pockets (best druggability 0.70). MolNFT v1 #18807 on…
- PDB
- 1Q0H
- Type
- protein
- Length
- 398 residues
- Chains
- 1
- 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
- P45568
- Ligands
- FOM, NDP
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 51% 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 | 51% helix, 15% strand | P45568 |
Ligands and binding sites
- FOM · 3-[formyl(hydroxy)amino]propylphosphonic acid · ligand · chains A
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- CIT · Citric acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 357 | 0.70 | 0.83 | 68 | FOM, NDP |
| 2 | 60 | 0.29 | 0.74 | 17 | empty |
Modifications
Observed in the structure: 19 modified (engineered).
Compared structures
- 1Q0H · Crystal structure of selenomethionine-labelled DXR in complex with fosmidomycin · the same entry in another collection · chain A against A, TM-score 1.00
- P45568 · 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 0.99
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 P45568
- Elsewhere: RCSB PDB 1Q0H · PDBe 1Q0H · UniProt P45568
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