MolNFT v1 · #39878 · protein
Crystal structure of plasmodium vivax 2-cys peroxiredoxin, reduced
2I81: “Crystal structure of plasmodium vivax 2-cys peroxiredoxin, reduced”. X-ray diffraction, 9 pockets (best druggability 0.57). MolNFT v1 #39878 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2I81
- Type
- protein
- Length
- 909 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-cys peroxiredoxin
- Pockets
- 9 · best druggability 0.57
Structure
x-ray diffraction · 4 distinct chains · 29% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | 2-cys peroxiredoxin | protein | 193 | 30% helix, 25% strand | — |
| B | 2-cys peroxiredoxin | protein | 193 | 32% helix, 26% strand | — |
| D | 2-cys peroxiredoxin | protein | 163 | 29% helix, 29% strand | — |
| E | 2-cys peroxiredoxin | protein | 167 | 25% helix, 28% strand | — |
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 154 | 0.57 | 0.82 | 29 | empty |
| 2 | 186 | 0.55 | 0.79 | 30 | empty |
| 3 | 262 | 0.53 | 0.75 | 27 | empty |
| 4 | 77 | 0.50 | 0.84 | 16 | empty |
| 5 | 71 | 0.49 | 0.84 | 15 | empty |
Interfaces
6 interfaces between chains.
- B–C · 2274 Ų buried · 30 hydrogen bonds · protein-protein
- D–E · 1229 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 670 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 652 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 71 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 2I81 · Crystal Structure of Plasmodium vivax 2-Cys Peroxiredoxin, Reduced · the same entry in another collection · 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
- Elsewhere: RCSB PDB 2I81 · PDBe 2I81
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