Research workbench
2.6 ångström resolution crystal structure of betaine aldehyde dehydrogenase (betb) G234S mutant from staphylococcus aureus (IDP00699) in complex with NAD+ and bme-free CYS289
Analyse 2.6 ångström resolution crystal structure of betaine aldehyde dehydrogenase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4QN2
- Type
- protein
- Length
- 3,974 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Betaine aldehyde dehydrogenase
- EC
- 1.2.1.8
- UniProt
- Q5HCU0
- Ligands
- NAD
- Pockets
- 20 · best druggability 0.89
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 | 502 | 42% helix, 21% strand | Q5HCU0 |
| B, C, D, E, F, G, H | Betaine aldehyde dehydrogenase (EC 1.2.1.8) | protein | 496 | 42% helix, 21% strand | Q5HCU0 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- ACT · Acetate ion · additive · chains A, B, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1013 | 0.89 | 0.91 | 131 | empty |
| 2 | 984 | 0.89 | 0.91 | 143 | empty |
| 3 | 748 | 0.87 | 0.90 | 103 | empty |
| 4 | 517 | 0.86 | 0.92 | 71 | empty |
| 5 | 274 | 0.78 | 0.91 | 51 | empty |
Interfaces
15 interfaces between chains.
- D–G · 4048 Ų buried · 63 hydrogen bonds · protein-protein
- B–H · 4046 Ų buried · 64 hydrogen bonds · protein-protein
- A–F · 4028 Ų buried · 61 hydrogen bonds · protein-protein
- C–E · 3981 Ų buried · 62 hydrogen bonds · protein-protein
- D–F · 817 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4QN2 · 2.6 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) G234S… · 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 Q5HCU0
- Elsewhere: RCSB PDB 4QN2 · PDBe 4QN2 · UniProt Q5HCU0
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