MolNFT v1 · #108322 · protein
Crystal structure of betaine aldehyde dehydrogenase from spinach showing a thiohemiacetal with betaine aldehyde
4V3F · Betaine aldehyde dehydrogenase, chloroplastic: “Crystal structure of betaine aldehyde dehydrogenase from spinach showing a thiohemiacetal with betaine…”. X-ray diffraction, 3 ligands (CHT, ETX, IOD), 16 pockets (best druggability…
- PDB
- 4V3F
- Type
- protein
- Length
- 1,979 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Betaine aldehyde dehydrogenase, chloroplastic
- EC
- 1.2.1.8
- UniProt
- P17202
- Ligands
- CHT, ETX, IOD
- Pockets
- 16 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Betaine aldehyde dehydrogenase, chloroplastic (EC 1.2.1.8) | protein | 495 | 40% helix, 21% strand | P17202 |
| B | Betaine aldehyde dehydrogenase, chloroplastic (EC 1.2.1.8) | protein | 494 | 41% helix, 21% strand | P17202 |
Ligands and binding sites
- CHT · Choline ion · ligand · 3 copies · chains A, B, D
- ETX · 2-ethoxyethanol · ligand · chains C
- IOD · Iodide ion · ion · 15 copies · chains A, B, D, C
- PG4 · Tetraethylene glycol · additive · 3 copies · chains A, B, C, D
- GOL · Glycerol · additive · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 907 | 0.85 | 0.87 | 115 | PG4, IOD |
| 2 | 1047 | 0.85 | 0.86 | 120 | PG4, IOD |
| 3 | 495 | 0.77 | 0.84 | 56 | IOD |
| 4 | 609 | 0.73 | 0.80 | 76 | IOD, CHT, GOL |
| 5 | 242 | 0.72 | 0.86 | 32 | CHT |
Interfaces
6 interfaces between chains.
- A–B · 3995 Ų buried · 55 hydrogen bonds · protein-protein
- C–D · 3965 Ų buried · 56 hydrogen bonds · protein-protein
- A–D · 315 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 134 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 83 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 modified, 3 covalent (oxidation, covalent ligand).
Compared structures
- 4V3F · Crystal structure of betaine aldehyde dehydrogenase from spinach showing a thiohemiacetal… · the same entry in another collection · chain D against D, TM-score 1.00
- P17202 · AlphaFold monomer V2.0 prediction for betaine aldehyde dehydrogenase, chloroplastic… · 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 P17202
- Elsewhere: RCSB PDB 4V3F · PDBe 4V3F · UniProt P17202
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