Research workbench
Crystal structure of pks-I from the brown algae ectocarpus siliculosus
Analyse Crystal structure of pks-I from the brown algae ectocarpus siliculosus in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4B0N
- Type
- protein
- Length
- 758 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Polyketide synthase III
- EC
- 2.3.1.-
- UniProt
- D8LJ35
- Ligands
- ACD
- Pockets
- 11 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Polyketide synthase III (EC 2.3.1.-) | protein | 379 | 40% helix, 26% strand | D8LJ35 |
Ligands and binding sites
- ACD · Arachidonic acid · ligand · 2 copies · chains A, B
- MLA · Malonic acid · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 195 | 0.83 | 0.97 | 40 | ACD |
| 2 | 425 | 0.78 | 0.86 | 59 | ACD |
| 3 | 52 | 0.71 | 0.98 | 15 | MLA |
| 4 | 200 | 0.56 | 0.79 | 24 | empty |
| 5 | 218 | 0.53 | 0.77 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 2066 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 4B0N · Crystal structure of PKS-I from the brown algae Ectocarpus siliculosus · 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 D8LJ35
- Elsewhere: RCSB PDB 4B0N · PDBe 4B0N · UniProt D8LJ35
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