Research workbench
Crystal structure of msra C206 and trx C35S complex from escherichia COLI
Analyse Crystal structure of msra C206 and trx C35S complex from escherichia COLI in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6YEV
- Type
- protein
- Length
- 1,142 residues
- Chains
- 7
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin 1; Peptide methionine sulfoxide reductase msra
- EC
- 1.8.4.11
- UniProt
- P0AA25, P0A744
- Ligands
- NA
- Pockets
- 14 · best druggability 0.75
Structure
x-ray diffraction · 7 distinct chains · 28% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Thioredoxin 1 | protein | 103 | 27% helix, 28% strand | P0AA25 |
| F | Thioredoxin 1 | protein | 108 | 35% helix, 27% strand | P0AA25 |
| A | Peptide methionine sulfoxide reductase msra (EC 1.8.4.11) | protein | 209 | 26% helix, 18% strand | P0A744 |
| B | Peptide methionine sulfoxide reductase msra (EC 1.8.4.11) | protein | 207 | 28% helix, 19% strand | P0A744 |
| C | Peptide methionine sulfoxide reductase msra (EC 1.8.4.11) | protein | 208 | 28% helix, 19% strand | P0A744 |
| D | Peptide methionine sulfoxide reductase msra (EC 1.8.4.11) | protein | 201 | 27% helix, 19% strand | P0A744 |
| G | Thioredoxin 1 | protein | 106 | 27% helix, 22% strand | P0AA25 |
Ligands and binding sites
- NA · Sodium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 904 | 0.75 | 0.78 | 110 | empty |
| 2 | 801 | 0.72 | 0.77 | 94 | empty |
| 3 | 511 | 0.64 | 0.76 | 56 | empty |
| 4 | 77 | 0.56 | 0.86 | 18 | empty |
| 5 | 82 | 0.50 | 0.83 | 23 | empty |
Interfaces
11 interfaces between chains.
- C–G · 538 Ų buried · 3 hydrogen bonds · protein-protein
- E–A · 515 Ų buried · 5 hydrogen bonds · protein-protein
- F–B · 483 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 474 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 460 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 6YEV · Crystal structure of MsrA C206 and Trx C35S complex from Escherichia coli · the same entry in another collection · chain G against G, TM-score 1.00
- P0A744 · AlphaFold monomer V2.0 prediction for peptide methionine sulfoxide reductase msra (P0A744) · a predicted model of the same protein · chain D 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 P0AA25
- Every structure of UniProt P0A744
- Elsewhere: RCSB PDB 6YEV · PDBe 6YEV · UniProt P0AA25 · UniProt P0A744
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