Research workbench
The product template domain from pksa with harris compound bound
Analyse The product template domain from pksa with harris compound bound in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3HRR
- Type
- protein
- Length
- 634 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aflatoxin biosynthesis polyketide synthase
- UniProt
- Q12053
- Ligands
- HC8
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aflatoxin biosynthesis polyketide synthase | protein | 317 | 29% helix, 41% strand | Q12053 |
Ligands and binding sites
- HC8 · 1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 422 | 0.81 | 0.89 | 45 | HC8 |
| 2 | 443 | 0.79 | 0.87 | 52 | HC8 |
| 3 | 94 | 0.46 | 0.80 | 15 | empty |
| 4 | 83 | 0.44 | 0.80 | 15 | empty |
| 5 | 69 | 0.34 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1025 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 3HRR · The Product Template Domain from PksA with Harris Compound Bound · the same entry in another collection · chain A against A, TM-score 1.00
- Q12053 · AlphaFold monomer V2.0 prediction for norsolorinic acid synthase (Q12053) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 Q12053
- Elsewhere: RCSB PDB 3HRR · PDBe 3HRR · UniProt Q12053
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