MolNFT v1 · #35144 · protein
Crystal structure of archaeal peroxiredoxin, thioredoxin peroxidase from aeropyrum pernix K1 (sulfinic acid form)
2E2M · Probable peroxiredoxin: “Crystal structure of archaeal peroxiredoxin, thioredoxin peroxidase from aeropyrum pernix K1 (sulfinic acid…”. X-ray diffraction, 20 pockets (best druggability 0.63). MolNFT v1 #35144 on GenesisL1: 3D…
- PDB
- 2E2M
- Type
- protein
- Length
- 2,378 residues
- Chains
- 10
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable peroxiredoxin
- EC
- 1.11.1.15
- UniProt
- Q9Y9L0
- Pockets
- 20 · best druggability 0.63
Structure
x-ray diffraction · 7 distinct chains · 37% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable peroxiredoxin (EC 1.11.1.15) | protein | 236 | 36% helix, 23% strand | Q9Y9L0 |
| B | Probable peroxiredoxin (EC 1.11.1.15) | protein | 237 | 37% helix, 22% strand | Q9Y9L0 |
| C | Probable peroxiredoxin (EC 1.11.1.15) | protein | 242 | 37% helix, 23% strand | Q9Y9L0 |
| D | Probable peroxiredoxin (EC 1.11.1.15) | protein | 233 | 37% helix, 23% strand | Q9Y9L0 |
| E, F, G, J | Probable peroxiredoxin (EC 1.11.1.15) | protein | 238 | 37% helix, 21% strand | Q9Y9L0 |
| H | Probable peroxiredoxin (EC 1.11.1.15) | protein | 241 | 38% helix, 22% strand | Q9Y9L0 |
| I | Probable peroxiredoxin (EC 1.11.1.15) | protein | 237 | 35% helix, 22% strand | Q9Y9L0 |
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 393 | 0.63 | 0.78 | 48 | empty |
| 2 | 307 | 0.61 | 0.79 | 44 | empty |
| 3 | 339 | 0.60 | 0.77 | 48 | empty |
| 4 | 298 | 0.60 | 0.78 | 39 | empty |
| 5 | 340 | 0.59 | 0.77 | 51 | empty |
Interfaces
20 interfaces between chains.
- I–J · 3278 Ų buried · 42 hydrogen bonds · protein-protein
- A–B · 3254 Ų buried · 42 hydrogen bonds · protein-protein
- G–H · 3228 Ų buried · 41 hydrogen bonds · protein-protein
- C–D · 3210 Ų buried · 43 hydrogen bonds · protein-protein
- E–F · 3210 Ų buried · 45 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 modified (oxidation).
Compared structures
- 2E2M · Crystal structure of archaeal peroxiredoxin, thioredoxin peroxidase from Aeropyrum pernix… · the same entry in another collection · chain J against J, TM-score 1.00
- Q9Y9L0 · AlphaFold monomer V2.0 prediction for peroxiredoxin (Q9Y9L0) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 Q9Y9L0
- Elsewhere: RCSB PDB 2E2M · PDBe 2E2M · UniProt Q9Y9L0
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