MolNFT v1 · #112609 · protein
Crystal structure of the moraxella catarrhalis dox-P reductoisomerase in complex with NADH, fosmidomycin and magnesium
4ZQG · 1-deoxy-D-xylulose 5-phosphate reductoisomerase: “Crystal structure of the moraxella catarrhalis dox-P reductoisomerase in complex with NADH, fosmidomycin and…”. X-ray diffraction, 3 ligands (NAD, FOM, MG), 9 pockets (best…
- PDB
- 4ZQG
- Type
- protein
- Length
- 816 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
- A0A076U3E6
- Ligands
- NAD, FOM, MG
- Pockets
- 9 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 1-deoxy-D-xylulose 5-phosphate reductoisomerase (EC 1.1.1.267) | protein | 408 | 52% helix, 16% strand | A0A076U3E6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- FOM · 3-[formyl(hydroxy)amino]propylphosphonic acid · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
- NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 480 | 0.76 | 0.84 | 69 | NAD, FOM, GOL |
| 2 | 427 | 0.75 | 0.84 | 61 | NAD, MG, FOM, GOL |
| 3 | 276 | 0.67 | 0.83 | 34 | empty |
| 4 | 87 | 0.60 | 0.88 | 17 | empty |
| 5 | 83 | 0.58 | 0.87 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1836 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 4ZQG · Crystal structure of the Moraxella catarrhalis DOX-P Reductoisomerase in complex with… · the same entry in another collection · chain A against A, 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 A0A076U3E6
- Elsewhere: RCSB PDB 4ZQG · PDBe 4ZQG · UniProt A0A076U3E6
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.