Research workbench
Crystal structure of 1,3,6,8-tetrahydroxynaphthalene synthase (thns) from streptomyces coelicolor A3(2): a bacterial type III polyketide synthase (pks) provides insights into enzymatic control of reactive polyketide intermediates
Analyse Crystal structure of 1,3,6,8-tetrahydroxynaphthalene synthase (thns) from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1U0M
- Type
- protein
- Length
- 696 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative polyketide synthase
- UniProt
- Q9FCA7
- Pockets
- 11 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Putative polyketide synthase | protein | 348 | 42% helix, 24% strand | Q9FCA7 |
Ligands and binding sites
- 15P · Polyethylene glycol (N=34) · additive · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 205 | 0.83 | 0.96 | 37 | 15P, GOL |
| 2 | 221 | 0.82 | 0.95 | 41 | 15P, GOL |
| 3 | 51 | 0.70 | 0.98 | 16 | empty |
| 4 | 165 | 0.69 | 0.87 | 38 | empty |
| 5 | 132 | 0.55 | 0.82 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 2409 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 1U0M · Crystal Structure of 1,3,6,8-Tetrahydroxynaphthalene Synthase (THNS) from Streptomyces… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9FCA7 · AlphaFold monomer V2.0 prediction for 1,3,6,8-tetrahydroxynaphthalene synthase (Q9FCA7) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q9FCA7
- Elsewhere: RCSB PDB 1U0M · PDBe 1U0M · UniProt Q9FCA7
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