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Structure of mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase bound to N-(4-hydroxybutyl)- glycolohydroxamic acid bis- phosphate
Analyse Structure of mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4A22
- Type
- protein
- Length
- 1,316 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fructose-bisphosphate aldolase
- EC
- 4.1.2.13
- UniProt
- P67475
- Ligands
- TD4, NA, ZN, SO4
- Pockets
- 8 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Fructose-bisphosphate aldolase (EC 4.1.2.13) | protein | 329 | 50% helix, 13% strand | P67475 |
Ligands and binding sites
- TD4 · 4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen phosphate · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 6 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 193 | 0.57 | 0.81 | 36 | SO4 |
| 2 | 161 | 0.54 | 0.81 | 34 | TD4, ZN, SO4 |
| 3 | 87 | 0.53 | 0.84 | 21 | empty |
| 4 | 196 | 0.49 | 0.76 | 37 | SO4 |
| 5 | 130 | 0.44 | 0.77 | 23 | TD4, NA, SO4 |
Interfaces
6 interfaces between chains.
- A–B · 2725 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 2717 Ų buried · 30 hydrogen bonds · protein-protein
- B–D · 449 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 431 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 282 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4A22 · Structure of Mycobacterium tuberculosis fructose 1,6-bisphosphate aldolase bound to… · 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 P67475
- Elsewhere: RCSB PDB 4A22 · PDBe 4A22 · UniProt P67475
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