MolNFT v1 · #100858 · protein
Crystal structure of the second ketosynthase from the bacillaene polyketide synthase bound to a hexanoyl substrate mimic
4NA3 · Polyketide synthase pksj: “Crystal structure of the second ketosynthase from the bacillaene polyketide synthase bound to a hexanoyl…”. X-ray diffraction, 1 ligand (SO4), 11 pockets (best druggability 0.85). MolNFT v1 #100858 on…
- PDB
- 4NA3
- Type
- protein
- Length
- 1,188 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Polyketide synthase pksj
- EC
- 2.3.1.-
- UniProt
- P40806
- Ligands
- SO4
- Pockets
- 11 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Polyketide synthase pksj (EC 2.3.1.-) | protein | 597 | 36% helix, 19% strand | P40806 |
| B | Polyketide synthase pksj (EC 2.3.1.-) | protein | 591 | 37% helix, 19% strand | P40806 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 6 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 347 | 0.85 | 0.94 | 56 | empty |
| 2 | 595 | 0.74 | 0.81 | 54 | SO4 |
| 3 | 501 | 0.71 | 0.81 | 52 | SO4 |
| 4 | 379 | 0.68 | 0.81 | 53 | empty |
| 5 | 349 | 0.67 | 0.81 | 48 | empty |
Interfaces
1 interface between chains.
- A–B · 2773 Ų buried · 40 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 4NA3 · Crystal Structure of the second ketosynthase from the bacillaene polyketide synthase… · 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 P40806
- Elsewhere: RCSB PDB 4NA3 · PDBe 4NA3 · UniProt P40806
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