Research workbench
Solution structure of the bacillus anthracis sortase a-substrate complex
Analyse Solution structure of the bacillus anthracis sortase a-substrate complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2RUI
- Type
- protein
- Length
- 161 residues
- Chains
- 2
- Method
- solution nmr
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lpxtg-site transpeptidase family protein; Boc-lpat*
- UniProt
- Q6I399
- Ligands
- BOC, B27
- Pockets
- 1 · best druggability 0.36
Structure
solution nmr · 2 distinct chains · 14% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lpxtg-site transpeptidase family protein | protein | 158 | 15% helix, 37% strand | Q6I399 |
| B | Boc-lpat* | protein | 3 | 0% helix, 0% strand | — |
Ligands and binding sites
- BOC · Tert-butyl hydrogen carbonate · ligand · chains A, B
- B27 · (2R,3S) 3-amino-4-mercapto-2-butanol · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 59 | 0.36 | 0.78 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 345 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 2RUI · Solution Structure of the Bacillus anthracis Sortase A-substrate Complex · 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 Q6I399
- Elsewhere: RCSB PDB 2RUI · PDBe 2RUI · UniProt Q6I399
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