MolNFT v1 · #143215 · protein
E. COLI phosphoenolpyruvate carboxykinase Y207F mutant bound to thiosulfate and oxaloacetate
6AT3 · Phosphoenolpyruvate carboxykinase (ATP): “E. COLI phosphoenolpyruvate carboxykinase Y207F mutant bound to thiosulfate and oxaloacetate”. X-ray diffraction, 2 ligands (THJ, OAA), 8 pockets (best druggability 0.73). MolNFT v1 #143215…
- PDB
- 6AT3
- 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, OAA
- Pockets
- 8 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 25% 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, 25% strand | P22259 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 584 | 0.73 | 0.81 | 79 | OAA, THJ |
| 2 | 482 | 0.70 | 0.80 | 82 | THJ |
| 3 | 313 | 0.66 | 0.81 | 51 | empty |
| 4 | 57 | 0.52 | 0.87 | 21 | empty |
| 5 | 149 | 0.45 | 0.76 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 546 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6AT3 · E. coli phosphoenolpyruvate carboxykinase Y207F mutant bound to thiosulfate and… · 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 0.96
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 6AT3 · PDBe 6AT3 · UniProt P22259
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