Research workbench
Crystallographic analysis of the polysialic acid O-acetyltransferase OatWY
Analyse Crystallographic analysis of the polysialic acid O-acetyltransferase OatWY in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2WLE
- Type
- protein
- Length
- 630 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.19
- Source
- NEISSERIA MENINGITIDIS SEROGROUP Y
- Molecule
- Polysialic acid O-acetyltransferase
- UniProt
- Q93S40
- Ligands
- COA
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · resolution 2.19 · 3 distinct chains · 4% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Polysialic acid O-acetyltransferase | protein | 209 | 4% helix, 43% strand | Q93S40 |
| B | Polysialic acid O-acetyltransferase | protein | 210 | 4% helix, 46% strand | Q93S40 |
| C | Polysialic acid O-acetyltransferase | protein | 211 | 4% helix, 46% strand | Q93S40 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, C, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
- ACT · Acetate ion · additive · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 988 | 0.82 | 0.83 | 110 | COA |
| 2 | 395 | 0.68 | 0.80 | 42 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1036 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 1014 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 1004 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 2WLE · Crystallographic analysis of the polysialic acid O- acetyltransferase oatwy · the same entry in another collection · chain A against A, TM-score 1.00
- Q93S40 · AlphaFold monomer V2.0 prediction for polysialic acid O-acetyltransferase (Q93S40) · a predicted model of the same protein · 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 Q93S40
- Elsewhere: RCSB PDB 2WLE · PDBe 2WLE · UniProt Q93S40
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