MolNFT v1 · #143216 · protein
E. COLI phosphoenolpyruvate carboxykinase bound to thiosulfate
6AT4 · Phosphoenolpyruvate carboxykinase (ATP): “E. COLI phosphoenolpyruvate carboxykinase bound to thiosulfate”. X-ray diffraction, 1 ligand (THJ), 7 pockets (best druggability 0.77). MolNFT v1 #143216 on GenesisL1: 3D structure, binding…
- PDB
- 6AT4
- Type
- protein
- Length
- 1,069 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoenolpyruvate carboxykinase (ATP)
- EC
- 4.1.1.49
- UniProt
- P22259
- Ligands
- THJ
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphoenolpyruvate carboxykinase (ATP) (EC 4.1.1.49) | protein | 535 | 30% helix, 24% strand | P22259 |
| B | Phosphoenolpyruvate carboxykinase (ATP) (EC 4.1.1.49) | protein | 534 | 30% helix, 24% strand | P22259 |
Ligands and binding sites
- THJ · Thiosulfate · ligand · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 892 | 0.77 | 0.80 | 82 | THJ |
| 2 | 489 | 0.70 | 0.80 | 79 | THJ |
| 3 | 139 | 0.62 | 0.86 | 39 | THJ |
| 4 | 100 | 0.44 | 0.79 | 19 | empty |
| 5 | 107 | 0.43 | 0.77 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 612 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 6AT4 · E. coli phosphoenolpyruvate carboxykinase bound to thiosulfate · the same entry in another collection · chain A against A, TM-score 1.00
- P22259 · AlphaFold monomer V2.0 prediction for phosphoenolpyruvate carboxykinase (ATP) (P22259) · a predicted model of the same protein · chain B against A, TM-score 0.95
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 P22259
- Elsewhere: RCSB PDB 6AT4 · PDBe 6AT4 · UniProt P22259
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