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The functional characterization and crystal structure of the bifunctional thioesterase catalyzing epimerization and cyclization
Analyse The functional characterization and crystal structure of the bifunctional… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7CRN
- Type
- protein
- Length
- 791 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-ribosomal peptide synthetase 4
- UniProt
- A0A1J0R317
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Non-ribosomal peptide synthetase 4 | protein | 264 | 42% helix, 15% strand | A0A1J0R317 |
| C | Non-ribosomal peptide synthetase 4 | protein | 263 | 43% helix, 15% strand | A0A1J0R317 |
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 559 | 0.73 | 0.81 | 87 | empty |
| 2 | 104 | 0.59 | 0.87 | 28 | empty |
| 3 | 179 | 0.53 | 0.79 | 40 | empty |
| 4 | 110 | 0.49 | 0.80 | 26 | empty |
| 5 | 65 | 0.34 | 0.77 | 16 | empty |
Interfaces
2 interfaces between chains.
- B–C · 1076 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 978 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 7CRN · The Functional Characterization and Crystal Structure of the Bifunctional Thioesterase… · 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 A0A1J0R317
- Elsewhere: RCSB PDB 7CRN · PDBe 7CRN · UniProt A0A1J0R317
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