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Crystal structure of the Q81A77_BACCR protein from bacillus cereus. northeast structural genomics consortium target BCR213
Analyse Crystal structure of the Q81A77_BACCR protein from bacillus cereus. northeast… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3HT4
- Type
- protein
- Length
- 3,276 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aluminum resistance protein
- UniProt
- Q81A77
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 7 distinct chains · 41% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aluminum resistance protein | protein | 416 | 39% helix, 14% strand | Q81A77 |
| B, H | Aluminum resistance protein | protein | 407 | 42% helix, 14% strand | Q81A77 |
| C | Aluminum resistance protein | protein | 411 | 41% helix, 13% strand | Q81A77 |
| D | Aluminum resistance protein | protein | 408 | 42% helix, 14% strand | Q81A77 |
| E | Aluminum resistance protein | protein | 409 | 41% helix, 14% strand | Q81A77 |
| F | Aluminum resistance protein | protein | 410 | 41% helix, 13% strand | Q81A77 |
| G | Aluminum resistance protein | protein | 408 | 40% helix, 16% strand | Q81A77 |
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 570 | 0.86 | 0.92 | 95 | empty |
| 2 | 1119 | 0.80 | 0.81 | 122 | empty |
| 3 | 1175 | 0.78 | 0.80 | 102 | empty |
| 4 | 463 | 0.76 | 0.84 | 42 | empty |
| 5 | 462 | 0.75 | 0.84 | 55 | empty |
Interfaces
18 interfaces between chains.
- D–H · 2089 Ų buried · 28 hydrogen bonds · protein-protein
- C–F · 2077 Ų buried · 18 hydrogen bonds · protein-protein
- E–G · 2055 Ų buried · 27 hydrogen bonds · protein-protein
- A–B · 2047 Ų buried · 22 hydrogen bonds · protein-protein
- A–F · 1963 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 65 modified (engineered).
Compared structures
- 3HT4 · Crystal Structure of the Q81A77_BACCR Protein from Bacillus cereus. Northeast Structural… · 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 Q81A77
- Elsewhere: RCSB PDB 3HT4 · PDBe 3HT4 · UniProt Q81A77
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