Research workbench
2.60 ångström resolution crystal structure of betaine aldehyde dehydrogenase (betb) H448F/Y450L double mutant from staphylococcus aureus in complex with NAD+ and bme-free CYS289
Analyse 2.60 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
- 4ZWL
- Type
- protein
- Length
- 3,979 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 0.89
Structure
x-ray diffraction · 3 distinct chains · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Betaine-aldehyde dehydrogenase (EC 1.2.1.8) | protein | 499 | 40% helix, 20% strand | Q5HCU0 |
| D | Betaine-aldehyde dehydrogenase (EC 1.2.1.8) | protein | 498 | 41% helix, 20% strand | Q5HCU0 |
| E, F, G, H | Betaine-aldehyde dehydrogenase (EC 1.2.1.8) | protein | 496 | 40% helix, 20% 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, B, C, D, E, 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 | 1140 | 0.89 | 0.90 | 150 | empty |
| 2 | 1166 | 0.89 | 0.90 | 160 | empty |
| 3 | 1061 | 0.89 | 0.90 | 131 | empty |
| 4 | 547 | 0.86 | 0.91 | 75 | empty |
| 5 | 256 | 0.78 | 0.91 | 47 | empty |
Interfaces
15 interfaces between chains.
- F–G · 3955 Ų buried · 58 hydrogen bonds · protein-protein
- B–C · 3949 Ų buried · 56 hydrogen bonds · protein-protein
- A–D · 3922 Ų buried · 55 hydrogen bonds · protein-protein
- E–H · 3892 Ų buried · 60 hydrogen bonds · protein-protein
- F–H · 833 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4ZWL · 2.60 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 4ZWL · PDBe 4ZWL · UniProt Q5HCU0
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