MolNFT v1 · #81657 · protein
Crystal structure of pantoate--beta-alanine ligase from campylobacter jejuni complexed with AMP and vitamin B5
3UY4 · Pantothenate synthetase: “Crystal structure of pantoate--beta-alanine ligase from campylobacter jejuni complexed with AMP and vitamin B5”. X-ray diffraction, 2 ligands (AMP, PAU), 1 pocket (best druggability 0.85). MolNFT v1 #81657…
- PDB
- 3UY4
- Type
- protein
- Length
- 283 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pantothenate synthetase
- EC
- 6.3.2.1
- UniProt
- Q9PIK2
- Ligands
- AMP, PAU
- Pockets
- 1 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pantothenate synthetase (EC 6.3.2.1) | protein | 283 | 41% helix, 21% strand | Q9PIK2 |
Ligands and binding sites
- AMP · Adenosine monophosphate · ligand · chains A
- PAU · Pantothenoic acid · ligand · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 421 | 0.85 | 0.92 | 66 | AMP, PAU |
Modifications
Observed in the structure: 11 modified (engineered).
Compared structures
- 3UY4 · Crystal Structure of Pantoate--Beta-Alanine Ligase from Campylobacter jejuni complexed… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9PIK2 · AlphaFold monomer V2.0 prediction for pantothenate synthetase (Q9PIK2) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q9PIK2
- Elsewhere: RCSB PDB 3UY4 · PDBe 3UY4 · UniProt Q9PIK2
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