MolNFT v1 · #49483 · protein
Structure of BUG27 from bordetella pertussis
2QPQ · Protein BUG27: “Structure of BUG27 from bordetella pertussis”. X-ray diffraction, 5 pockets (best druggability 0.80). MolNFT v1 #49483 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2QPQ
- Type
- protein
- Length
- 883 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein BUG27
- UniProt
- Q7W019
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Protein BUG27 | protein | 296 | 42% helix, 22% strand | Q7W019 |
| B | Protein BUG27 | protein | 291 | 40% helix, 21% strand | Q7W019 |
Ligands and binding sites
- CIT · Citric acid · additive · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1064 | 0.80 | 0.82 | 81 | CIT |
| 2 | 712 | 0.78 | 0.82 | 72 | CIT |
| 3 | 810 | 0.72 | 0.78 | 74 | empty |
| 4 | 253 | 0.55 | 0.77 | 33 | empty |
| 5 | 79 | 0.54 | 0.85 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–C · 623 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 452 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 45 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 2QPQ · Structure of Bug27 from Bordetella pertussis · 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 Q7W019
- Elsewhere: RCSB PDB 2QPQ · PDBe 2QPQ · UniProt Q7W019
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