Research workbench
Crystal structure of the THIOREDOX_DSBH domain-containing uncharacterized protein BAB1_2064 from brucella abortus
Analyse Crystal structure of the THIOREDOX_DSBH domain-containing uncharacterized… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7TKV
- Type
- protein
- Length
- 1,254 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- THIOREDOX_DSBH domain-containing protein
- UniProt
- Q2YR10
- Ligands
- PO4, CL
- Pockets
- 12 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | THIOREDOX_DSBH domain-containing protein | protein | 642 | 50% helix, 13% strand | Q2YR10 |
| B | THIOREDOX_DSBH domain-containing protein | protein | 612 | 50% helix, 11% strand | Q2YR10 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 6 copies · chains A, B
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 192 | 0.83 | 0.97 | 31 | empty |
| 2 | 155 | 0.81 | 0.97 | 29 | empty |
| 3 | 1004 | 0.80 | 0.81 | 65 | empty |
| 4 | 459 | 0.77 | 0.85 | 56 | PO4 |
| 5 | 579 | 0.75 | 0.82 | 69 | PO4, CL |
Interfaces
1 interface between chains.
- A–B · 1485 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 22 modified, 1 disulfide (engineered, disulfide).
Compared structures
- 7TKV · Crystal Structure of the Thioredox_DsbH Domain-Containing Uncharacterized Protein… · 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 Q2YR10
- Elsewhere: RCSB PDB 7TKV · PDBe 7TKV · UniProt Q2YR10
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