MolNFT v1 · #23460 · protein
An aldol switch discovered in stilbene synthases mediates cyclization specificity of type III polyketide synthases: 18XCHS+RESVERATROL structure
1U0W · Chalcone synthase 2: “An aldol switch discovered in stilbene synthases mediates cyclization specificity of type III polyketide…”. X-ray diffraction, 1 ligand (STL), 12 pockets (best druggability 0.78). MolNFT v1 #23460 on GenesisL1…
- PDB
- 1U0W
- Type
- protein
- Length
- 1,552 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chalcone synthase 2
- EC
- 2.3.1.74
- UniProt
- P30074
- Ligands
- STL
- Pockets
- 12 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Chalcone synthase 2 (EC 2.3.1.74) | protein | 388 | 40% helix, 23% strand | P30074 |
Ligands and binding sites
- STL · Resveratrol · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 699 | 0.78 | 0.82 | 60 | STL |
| 2 | 335 | 0.77 | 0.88 | 47 | STL |
| 3 | 297 | 0.75 | 0.87 | 46 | STL |
| 4 | 284 | 0.75 | 0.87 | 43 | STL |
| 5 | 231 | 0.57 | 0.78 | 35 | empty |
Interfaces
3 interfaces between chains.
- A–B · 3101 Ų buried · 81 hydrogen bonds · protein-protein
- C–D · 3037 Ų buried · 78 hydrogen bonds · protein-protein
- B–D · 239 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 1U0W · An Aldol Switch Discovered in Stilbene Synthases Mediates Cyclization Specificity of Type… · the same entry in another collection · chain D against D, TM-score 1.00
- P30074 · AlphaFold monomer V2.0 prediction for chalcone synthase 2 (P30074) · a predicted model of the same protein · chain B 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 P30074
- Elsewhere: RCSB PDB 1U0W · PDBe 1U0W · UniProt P30074
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