MolNFT v1 · #100161 · protein
1.7 ångström resolution crystal structure of betaine aldehyde dehydrogenase (betb) from staphylococcus aureus
4MPB: “1.7 ångström resolution crystal structure of betaine aldehyde dehydrogenase (betb) from staphylococcus aureus”. X-ray diffraction, 2 ligands (MG, CL), 11 pockets (best druggability 0.64). MolNFT v1 #100161 on GenesisL1: 3D…
- PDB
- 4MPB
- Type
- protein
- Length
- 1,004 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
- Q5HCU0
- Ligands
- MG, CL
- Pockets
- 11 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Betaine aldehyde dehydrogenase (EC 1.2.1.8) | protein | 502 | 41% helix, 21% strand | Q5HCU0 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 402 | 0.64 | 0.78 | 47 | empty |
| 2 | 387 | 0.62 | 0.78 | 48 | empty |
| 3 | 68 | 0.59 | 0.90 | 20 | empty |
| 4 | 146 | 0.51 | 0.79 | 30 | empty |
| 5 | 121 | 0.40 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 734 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (artifact).
Compared structures
- 4MPB · 1.7 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from… · 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 4MPB · PDBe 4MPB · UniProt Q5HCU0
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