MolNFT v1 · #6515 · protein
Structure of the peptide methionine sulfoxide reductase from escherichia COLI
1FF3: “Structure of the peptide methionine sulfoxide reductase from escherichia COLI”. X-ray diffraction, 1 ligand (SO4), 4 pockets (best druggability 0.63). MolNFT v1 #6515 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1FF3
- Type
- protein
- Length
- 590 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peptide methionine sulfoxide reductase
- UniProt
- P0A744
- Ligands
- SO4
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 3 distinct chains · 28% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peptide methionine sulfoxide reductase | protein | 211 | 27% helix, 17% strand | P0A744 |
| B | Peptide methionine sulfoxide reductase | protein | 194 | 30% helix, 19% strand | P0A744 |
| C | Peptide methionine sulfoxide reductase | protein | 185 | 28% helix, 20% strand | P0A744 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 147 | 0.63 | 0.86 | 24 | empty |
| 2 | 142 | 0.48 | 0.78 | 28 | empty |
| 3 | 214 | 0.46 | 0.74 | 28 | empty |
| 4 | 58 | 0.36 | 0.79 | 23 | empty |
Interfaces
2 interfaces between chains.
- B–C · 453 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 411 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 modified, 1 disulfide (artifact, disulfide).
Compared structures
- 1FF3 · Structure of the peptide methionine sulfoxide reductase from escherichia COLI · the same entry in another collection · chain A against A, 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 C 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 P0A744
- Elsewhere: RCSB PDB 1FF3 · PDBe 1FF3 · UniProt P0A744
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