MolNFT v1 · #112849 · protein
2.85 ångström resolution crystal structure of betaine aldehyde dehydrogenase (betb) H448F/P449M double mutant from staphylococcus aureus in complex with NAD+ and bme-free CYS289
4ZXU · Betaine-aldehyde dehydrogenase: “2.85 ångström resolution crystal structure of betaine aldehyde dehydrogenase (betb) H448F/P449M double mutant…”. X-ray diffraction, 2 ligands (NAD, SO4), 20 pockets (best druggability 0.87). MolNFT…
- PDB
- 4ZXU
- Type
- protein
- Length
- 3,976 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, SO4
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 5 distinct chains · 42% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Betaine-aldehyde dehydrogenase (EC 1.2.1.8) | protein | 501 | 42% helix, 21% strand | Q5HCU0 |
| B, G | Betaine-aldehyde dehydrogenase (EC 1.2.1.8) | protein | 497 | 42% helix, 21% strand | Q5HCU0 |
| C, D, H | Betaine-aldehyde dehydrogenase (EC 1.2.1.8) | protein | 496 | 42% helix, 21% strand | Q5HCU0 |
| E | Betaine-aldehyde dehydrogenase (EC 1.2.1.8) | protein | 498 | 42% helix, 21% strand | Q5HCU0 |
| F | Betaine-aldehyde dehydrogenase (EC 1.2.1.8) | protein | 495 | 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
- SO4 · Sulfate ion · ion · 15 copies · chains A, D, B, C, E, H, F, G
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 | 780 | 0.87 | 0.91 | 105 | empty |
| 2 | 564 | 0.87 | 0.92 | 86 | empty |
| 3 | 515 | 0.86 | 0.93 | 89 | empty |
| 4 | 471 | 0.85 | 0.93 | 76 | empty |
| 5 | 540 | 0.79 | 0.85 | 62 | empty |
Interfaces
15 interfaces between chains.
- C–D · 3994 Ų buried · 63 hydrogen bonds · protein-protein
- F–G · 3989 Ų buried · 63 hydrogen bonds · protein-protein
- A–B · 3988 Ų buried · 60 hydrogen bonds · protein-protein
- E–H · 3987 Ų buried · 63 hydrogen bonds · protein-protein
- E–G · 809 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4ZXU · 2.85 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB)… · 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 4ZXU · PDBe 4ZXU · UniProt Q5HCU0
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