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Crystal structure of a putative thioesterase II (TFU_2367) from thermobifida fusca yx at 2.45 a resolution
Analyse Crystal structure of a putative thioesterase II (TFU_2367) from thermobifida… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3BBJ
- Type
- protein
- Length
- 534 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative thioesterase II
- UniProt
- Q47MC2
- Ligands
- CL, SO4
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 18% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative thioesterase II | protein | 268 | 19% helix, 40% strand | Q47MC2 |
| B | Putative thioesterase II | protein | 266 | 18% helix, 41% strand | Q47MC2 |
Ligands and binding sites
- CL · Chloride ion · ion · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 412 | 0.68 | 0.80 | 46 | empty |
| 2 | 456 | 0.66 | 0.78 | 49 | EDO |
| 3 | 416 | 0.62 | 0.77 | 38 | empty |
| 4 | 56 | 0.30 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 2379 Ų buried · 28 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 7 modified (engineered).
Compared structures
- 3BBJ · Crystal structure of a putative thioesterase II (TFU_2367) from thermobifida fusca yx at… · 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 Q47MC2
- Elsewhere: RCSB PDB 3BBJ · PDBe 3BBJ · UniProt Q47MC2
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