MolNFT v1 · #62910 · protein
Crystal structure E. COLI purk in complex with mg, ADP, and pi
3ETJ · Phosphoribosylaminoimidazole carboxylase ATPase subunit: “Crystal structure E. COLI purk in complex with mg, ADP, and pi”. X-ray diffraction, 4 ligands (ADP, MG, PI), 5 pockets (best druggability 0.87). MolNFT v1 #62910 on…
- PDB
- 3ETJ
- Type
- protein
- Length
- 706 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoribosylaminoimidazole carboxylase ATPase subunit
- EC
- 4.1.1.21
- UniProt
- P09029
- Ligands
- ADP, MG, PI, CL
- Pockets
- 5 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphoribosylaminoimidazole carboxylase ATPase subunit (EC 4.1.1.21) | protein | 355 | 36% helix, 28% strand | P09029 |
| B | Phosphoribosylaminoimidazole carboxylase ATPase subunit (EC 4.1.1.21) | protein | 351 | 34% helix, 27% strand | P09029 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
- PI · Hydrogenphosphate ion · ion · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 551 | 0.87 | 0.93 | 56 | empty |
| 2 | 459 | 0.75 | 0.84 | 53 | ADP, MG, PI |
| 3 | 516 | 0.64 | 0.76 | 49 | ADP, MG, PI |
| 4 | 61 | 0.29 | 0.74 | 16 | empty |
| 5 | 54 | 0.27 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1484 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 3ETJ · Crystal structure E. coli Purk in complex with Mg, ADP, and Pi · the same entry in another collection · chain A against A, TM-score 1.00
- P09029 · AlphaFold monomer V2.0 prediction for N5-carboxyaminoimidazole ribonucleotide synthase… · a predicted model of the same protein · chain B 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 P09029
- Elsewhere: RCSB PDB 3ETJ · PDBe 3ETJ · UniProt P09029
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