MolNFT v1 · #50506 · protein
The structure of rat cytosolic pepck in complex with phosphonoformate
2RK8 · Phosphoenolpyruvate carboxykinase, cytosolic [GTP]: “The structure of rat cytosolic pepck in complex with phosphonoformate”. X-ray diffraction, 3 ligands (PPF, MN, NA), 13 pockets (best druggability 0.81). MolNFT v1 #50506 on…
- PDB
- 2RK8
- Type
- protein
- Length
- 1,233 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoenolpyruvate carboxykinase, cytosolic [GTP]
- EC
- 4.1.1.32
- UniProt
- P07379
- Ligands
- PPF, MN, NA
- Pockets
- 13 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (EC 4.1.1.32) | protein | 622 | 29% helix, 23% strand | P07379 |
| B | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (EC 4.1.1.32) | protein | 611 | 31% helix, 23% strand | P07379 |
Ligands and binding sites
- PPF · Phosphonoformic acid · ligand · 2 copies · chains A, B
- MN · Manganese (II) ion · metal · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A, B
- FMT · Formic acid · additive · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1047 | 0.81 | 0.83 | 96 | empty |
| 2 | 371 | 0.70 | 0.82 | 54 | MN, PPF, FMT |
| 3 | 454 | 0.70 | 0.81 | 60 | MN, PPF, FMT |
| 4 | 162 | 0.60 | 0.83 | 22 | empty |
| 5 | 147 | 0.59 | 0.83 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 503 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 2RK8 · The Structure of rat cytosolic PEPCK in complex with phosphonoformate · the same entry in another collection · chain A against A, TM-score 1.00
- P07379 · AlphaFold monomer V2.0 prediction for phosphoenolpyruvate carboxykinase, cytosolic [GTP]… · a predicted model of the same protein · 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 P07379
- Elsewhere: RCSB PDB 2RK8 · PDBe 2RK8 · UniProt P07379
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