MolNFT v1 · #58214 · protein
Crystal structure of the huperzia serrata polyketide synthase 1 complexed with CoA-sh
3AWJ · Chalcone synthase-like polyketide synthase: “Crystal structure of the huperzia serrata polyketide synthase 1 complexed with CoA-sh”. X-ray diffraction, 2 ligands (COA, SO4), 5 pockets (best druggability 0.66). MolNFT v1 #58214 on…
- PDB
- 3AWJ
- Type
- protein
- Length
- 760 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chalcone synthase-like polyketide synthase
- UniProt
- A3E7Z7
- Ligands
- COA, SO4
- Pockets
- 5 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Chalcone synthase-like polyketide synthase | protein | 380 | 41% helix, 25% strand | A3E7Z7 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 211 | 0.66 | 0.84 | 30 | empty |
| 2 | 184 | 0.62 | 0.82 | 28 | COA |
| 3 | 251 | 0.56 | 0.77 | 41 | empty |
| 4 | 177 | 0.51 | 0.78 | 26 | empty |
| 5 | 50 | 0.31 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 2509 Ų buried · 50 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 3AWJ · Crystal structure of the Huperzia serrata polyketide synthase 1 complexed with CoA-SH · 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 A3E7Z7
- Elsewhere: RCSB PDB 3AWJ · PDBe 3AWJ · UniProt A3E7Z7
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