Research workbench
Thioesterase domain from curacin biosynthetic pathway
Analyse Thioesterase domain from curacin biosynthetic pathway in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3QIT
- Type
- protein
- Length
- 1,117 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Polyketide synthase
- EC
- 3.1.2.-
- UniProt
- D0E8E2
- Pockets
- 15 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Polyketide synthase (EC 3.1.2.-) | protein | 281 | 43% helix, 21% strand | D0E8E2 |
| B | Polyketide synthase (EC 3.1.2.-) | protein | 283 | 40% helix, 20% strand | D0E8E2 |
| C | Polyketide synthase (EC 3.1.2.-) | protein | 270 | 42% helix, 21% strand | D0E8E2 |
| D | Polyketide synthase (EC 3.1.2.-) | protein | 283 | 41% helix, 20% strand | D0E8E2 |
Pockets
15 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 915 | 0.79 | 0.81 | 73 | empty |
| 2 | 808 | 0.75 | 0.79 | 63 | empty |
| 3 | 301 | 0.66 | 0.82 | 42 | empty |
| 4 | 259 | 0.62 | 0.81 | 28 | empty |
| 5 | 179 | 0.60 | 0.82 | 32 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1485 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 1444 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 567 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 110 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 46 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3QIT · Thioesterase Domain From Curacin Biosynthetic Pathway · 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 D0E8E2
- Elsewhere: RCSB PDB 3QIT · PDBe 3QIT · UniProt D0E8E2
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