Research workbench
NAD/NADP-dependent betaine aldehyde dehydrogenase from klebsiella pneumoniae subsp. pneumoniae
Analyse NAD/NADP-dependent betaine aldehyde dehydrogenase from klebsiella pneumoniae… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7SWK
- Type
- protein
- Length
- 975 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Betaine aldehyde dehydrogenase
- EC
- 1.2.1.8
- UniProt
- A0A0H3GTN1
- Pockets
- 8 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Betaine aldehyde dehydrogenase (EC 1.2.1.8) | protein | 487 | 41% helix, 21% strand | A0A0H3GTN1 |
| B | Betaine aldehyde dehydrogenase (EC 1.2.1.8) | protein | 488 | 42% helix, 21% strand | A0A0H3GTN1 |
Ligands and binding sites
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
- MRD · (4R)-2-methylpentane-2,4-diol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 584 | 0.82 | 0.87 | 57 | empty |
| 2 | 390 | 0.75 | 0.85 | 40 | empty |
| 3 | 426 | 0.74 | 0.83 | 42 | empty |
| 4 | 423 | 0.62 | 0.77 | 50 | MPD |
| 5 | 365 | 0.62 | 0.78 | 37 | MPD |
Interfaces
1 interface between chains.
- A–B · 3241 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 7SWK · NAD/NADP-dependent betaine aldehyde dehydrogenase from Klebsiella pneumoniae subsp.… · 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 A0A0H3GTN1
- Elsewhere: RCSB PDB 7SWK · PDBe 7SWK · UniProt A0A0H3GTN1
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