MolNFT v1 · #117970 · protein
Structural and biochemical characterization of the hypothetical protein SAV2348 from staphylococcus aureus in complex with CoA.
5EO2 · Thioesterase: “Structural and biochemical characterization of the hypothetical protein SAV2348 from staphylococcus aureus in…”. X-ray diffraction, 1 ligand (COA), 10 pockets (best druggability 0.73). MolNFT v1 #117970 on GenesisL1…
- PDB
- 5EO2
- Type
- protein
- Length
- 878 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioesterase
- UniProt
- A0A0H3JRH2
- Ligands
- COA
- Pockets
- 10 · best druggability 0.73
Structure
x-ray diffraction · 5 distinct chains · 24% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioesterase | protein | 133 | 23% helix, 35% strand | A0A0H3JRH2 |
| B | Thioesterase | protein | 154 | 26% helix, 37% strand | A0A0H3JRH2 |
| C, F | Thioesterase | protein | 158 | 25% helix, 37% strand | A0A0H3JRH2 |
| D | Thioesterase | protein | 120 | 21% helix, 34% strand | A0A0H3JRH2 |
| E | Thioesterase | protein | 155 | 25% helix, 37% strand | A0A0H3JRH2 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 6 copies · chains A, D, B, C, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 258 | 0.73 | 0.87 | 44 | empty |
| 2 | 195 | 0.73 | 0.89 | 40 | empty |
| 3 | 598 | 0.73 | 0.80 | 71 | COA |
| 4 | 197 | 0.72 | 0.88 | 42 | empty |
| 5 | 149 | 0.68 | 0.88 | 25 | empty |
Interfaces
5 interfaces between chains.
- B–C · 1741 Ų buried · 33 hydrogen bonds · protein-protein
- E–F · 1730 Ų buried · 31 hydrogen bonds · protein-protein
- A–D · 1561 Ų buried · 29 hydrogen bonds · protein-protein
- A–B · 635 Ų buried · 9 hydrogen bonds · protein-protein
- C–E · 492 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 5EO2 · Structural and biochemical characterization of the hypothetical protein SAV2348 from… · 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 A0A0H3JRH2
- Elsewhere: RCSB PDB 5EO2 · PDBe 5EO2 · UniProt A0A0H3JRH2
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