MolNFT v1 · #96714 · protein
Crystal structure of disulfide bond oxidoreductase DSBA1 from legionella pneumophila
4JRR · THIOL:DISULFIDE interchange protein dsba: “Crystal structure of disulfide bond oxidoreductase DSBA1 from legionella pneumophila”. X-ray diffraction, 1 ligand (SO4), 6 pockets (best druggability 0.58). MolNFT v1 #96714 on GenesisL1…
- PDB
- 4JRR
- Type
- protein
- Length
- 557 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- THIOL:DISULFIDE interchange protein dsba
- UniProt
- Q5ZZ88
- Ligands
- SO4
- Pockets
- 6 · best druggability 0.58
Structure
x-ray diffraction · 3 distinct chains · 53% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | THIOL:DISULFIDE interchange protein dsba | protein | 188 | 53% helix, 14% strand | Q5ZZ88 |
| B | THIOL:DISULFIDE interchange protein dsba | protein | 184 | 52% helix, 13% strand | Q5ZZ88 |
| C | THIOL:DISULFIDE interchange protein dsba | protein | 185 | 54% helix, 14% strand | Q5ZZ88 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 4 copies · chains A, B, C
- GOL · Glycerol · additive · 3 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 264 | 0.58 | 0.78 | 36 | SO4 |
| 2 | 159 | 0.43 | 0.74 | 25 | empty |
| 3 | 87 | 0.36 | 0.75 | 24 | empty |
| 4 | 79 | 0.36 | 0.76 | 16 | empty |
| 5 | 61 | 0.31 | 0.76 | 17 | empty |
Interfaces
2 interfaces between chains.
- A–C · 744 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 534 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 4JRR · Crystal structure of disulfide bond oxidoreductase DsbA1 from Legionella pneumophila · 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
- Every structure of UniProt Q5ZZ88
- Elsewhere: RCSB PDB 4JRR · PDBe 4JRR · UniProt Q5ZZ88
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