Research workbench
Crystal structure of the aldolase-dehydrogenase complex from mycobacterium tuberculosis HRV37
Analyse Crystal structure of the aldolase-dehydrogenase complex from mycobacterium… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4JN6
- Type
- protein
- Length
- 1,269 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-hydroxy-2-oxovalerate aldolase; Acetaldehyde dehydrogenase
- EC
- 4.1.3.39, 1.2.1.10
- UniProt
- P71867, P71866
- Ligands
- OXL, MN, NA
- Pockets
- 17 · best druggability 0.73
Structure
x-ray diffraction · 3 distinct chains · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-hydroxy-2-oxovalerate aldolase (EC 4.1.3.39) | protein | 338 | 49% helix, 16% strand | P71867 |
| B, D | Acetaldehyde dehydrogenase (EC 1.2.1.10) | protein | 296 | 40% helix, 23% strand | P71866 |
| C | 4-hydroxy-2-oxovalerate aldolase (EC 4.1.3.39) | protein | 339 | 51% helix, 16% strand | P71867 |
Ligands and binding sites
- OXL · Oxalate ion · ligand · 2 copies · chains A, C
- MN · Manganese (II) ion · metal · 2 copies · chains A, C
- NA · Sodium ion · metal · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 58 | 0.73 | 0.99 | 20 | empty |
| 2 | 57 | 0.73 | 0.99 | 17 | empty |
| 3 | 355 | 0.68 | 0.81 | 40 | empty |
| 4 | 359 | 0.65 | 0.79 | 40 | empty |
| 5 | 52 | 0.65 | 0.95 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1673 Ų buried · 32 hydrogen bonds · protein-protein
- C–D · 1653 Ų buried · 30 hydrogen bonds · protein-protein
- A–C · 1585 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4JN6 · Crystal Structure of the Aldolase-Dehydrogenase Complex from Mycobacterium tuberculosis… · 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 P71867
- Every structure of UniProt P71866
- Elsewhere: RCSB PDB 4JN6 · PDBe 4JN6 · UniProt P71867 · UniProt P71866
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.