MolNFT v1 · #28676 · protein
Crystal structure of HI0827, a hexameric broad specificity acyl- coenzyme a thioesterase
1YLI · Putative acyl-CoA thioester hydrolase HI0827: “Crystal structure of HI0827, a hexameric broad specificity acyl- coenzyme a thioesterase”. X-ray diffraction, 2 ligands (COA, CA), 5 pockets (best druggability 0.60). MolNFT v1 #28676…
- PDB
- 1YLI
- Type
- protein
- Length
- 290 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative acyl-CoA thioester hydrolase HI0827
- EC
- 3.1.2.-
- UniProt
- P44886
- Ligands
- COA, CA
- Pockets
- 5 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative acyl-CoA thioester hydrolase HI0827 (EC 3.1.2.-) | protein | 142 | 23% helix, 38% strand | P44886 |
| B | Putative acyl-CoA thioester hydrolase HI0827 (EC 3.1.2.-) | protein | 148 | 22% helix, 38% strand | P44886 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 4 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 217 | 0.60 | 0.81 | 39 | empty |
| 2 | 189 | 0.57 | 0.80 | 29 | empty |
| 3 | 58 | 0.36 | 0.78 | 15 | empty |
| 4 | 57 | 0.35 | 0.78 | 14 | GOL |
| 5 | 89 | 0.31 | 0.72 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 937 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 1YLI · Crystal structure of HI0827, a hexameric broad specificity acyl-coenzyme A thioesterase · the same entry in another collection · chain A against A, TM-score 1.00
- P44886 · AlphaFold monomer V2.0 prediction for uncharacterized acyl-CoA thioester hydrolase… · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P44886
- Elsewhere: RCSB PDB 1YLI · PDBe 1YLI · UniProt P44886
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