MolNFT v1 · #79993 · protein
Crystal structure of human peroxiredoxin IV C245A mutant in sulfenylated form
3TJJ · Peroxiredoxin-4: “Crystal structure of human peroxiredoxin IV C245A mutant in sulfenylated form”. X-ray diffraction, 13 pockets (best druggability 0.66). MolNFT v1 #79993 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3TJJ
- Type
- protein
- Length
- 835 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peroxiredoxin-4
- EC
- 1.11.1.15
- UniProt
- Q13162
- Pockets
- 13 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E | Peroxiredoxin-4 (EC 1.11.1.15) | protein | 167 | 31% helix, 28% strand | Q13162 |
Pockets
13 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 405 | 0.66 | 0.79 | 35 | empty |
| 2 | 401 | 0.65 | 0.78 | 37 | empty |
| 3 | 131 | 0.47 | 0.78 | 22 | empty |
| 4 | 119 | 0.46 | 0.78 | 20 | empty |
| 5 | 93 | 0.46 | 0.80 | 20 | empty |
Interfaces
4 interfaces between chains.
- A–B · 955 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 937 Ų buried · 21 hydrogen bonds · protein-protein
- B–C · 763 Ų buried · 0 hydrogen bonds · protein-protein
- D–E · 761 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 5 modified (oxidation).
Compared structures
- 3TJJ · Crystal structure of human peroxiredoxin IV C245A mutant in sulfenylated form · the same entry in another collection · chain A against A, TM-score 1.00
- Q13162 · AlphaFold monomer V2.0 prediction for peroxiredoxin-4 (Q13162) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q13162
- Elsewhere: RCSB PDB 3TJJ · PDBe 3TJJ · UniProt Q13162
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