MolNFT v1 · #81416 · protein
Crystal structure of the brucella abortus enzyme catalyzing the first committed step of the methylerythritol 4-phosphate pathway.
3UPY · Oxidoreductase: “Crystal structure of the brucella abortus enzyme catalyzing the first committed step of the methylerythritol…”. X-ray diffraction, 2 ligands (FOM, MG), 4 pockets (best druggability 0.82). MolNFT v1 #81416 on…
- PDB
- 3UPY
- Type
- protein
- Length
- 872 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Oxidoreductase
- UniProt
- Q2YIM3
- Ligands
- FOM, MG
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Oxidoreductase | protein | 436 | 41% helix, 20% strand | Q2YIM3 |
Ligands and binding sites
- FOM · 3-[formyl(hydroxy)amino]propylphosphonic acid · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 970 | 0.82 | 0.83 | 81 | empty |
| 2 | 921 | 0.79 | 0.81 | 90 | empty |
| 3 | 961 | 0.78 | 0.81 | 92 | MG, FOM |
| 4 | 336 | 0.59 | 0.77 | 38 | empty |
Interfaces
1 interface between chains.
- A–B · 2885 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
- 3UPY · Crystal structure of the Brucella abortus enzyme catalyzing the first committed step of… · 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 Q2YIM3
- Elsewhere: RCSB PDB 3UPY · PDBe 3UPY · UniProt Q2YIM3
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