MolNFT v1 · #39519 · protein
Structure of phosphorylated enzyme I of the PHOSPHOENOLPYRUVATE:SUGAR phosphotransferase system
2HWG · Phosphoenolpyruvate-protein phosphotransferase: “Structure of phosphorylated enzyme I of the PHOSPHOENOLPYRUVATE:SUGAR phosphotransferase system”. X-ray diffraction, 2 ligands (OXL, MG), 11 pockets (best druggability 0.78). MolNFT…
- PDB
- 2HWG
- Type
- protein
- Length
- 1,144 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoenolpyruvate-protein phosphotransferase
- EC
- 2.7.3.9
- UniProt
- P08839
- Ligands
- OXL, MG
- Pockets
- 11 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phosphoenolpyruvate-protein phosphotransferase (EC 2.7.3.9) | protein | 572 | 52% helix, 13% strand | P08839 |
Ligands and binding sites
- OXL · Oxalate ion · ligand · 2 copies · chains A, B
- 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
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1164 | 0.78 | 0.80 | 126 | empty |
| 2 | 819 | 0.71 | 0.76 | 86 | empty |
| 3 | 492 | 0.66 | 0.78 | 58 | empty |
| 4 | 432 | 0.64 | 0.77 | 49 | empty |
| 5 | 98 | 0.46 | 0.80 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2101 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 36 modified (engineered, phosphorylation).
Compared structures
- 2HWG · Structure of phosphorylated Enzyme I of the phosphoenolpyruvate:sugar phosphotransferase… · the same entry in another collection · chain A against A, TM-score 1.00
- P08839 · AlphaFold monomer V2.0 prediction for phosphoenolpyruvate-protein phosphotransferase… · a predicted model of the same protein · chain A against A, TM-score 0.74
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 P08839
- Elsewhere: RCSB PDB 2HWG · PDBe 2HWG · UniProt P08839
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