MolNFT v1 · #98904 · protein
Structure of escherichia COLI threonine aldolase in unliganded form
4LNJ · Low-specificity L-threonine aldolase: “Structure of escherichia COLI threonine aldolase in unliganded form”. X-ray diffraction, 2 ligands (PLR, MG), 5 pockets (best druggability 0.56). MolNFT v1 #98904 on GenesisL1: 3D structure…
- PDB
- 4LNJ
- Type
- protein
- Length
- 664 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Low-specificity L-threonine aldolase
- EC
- 4.1.2.5
- UniProt
- E7U392
- Ligands
- PLR, MG
- Pockets
- 5 · best druggability 0.56
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Low-specificity L-threonine aldolase (EC 4.1.2.5) | protein | 332 | 46% helix, 17% strand | E7U392 |
Ligands and binding sites
- PLR · (5-hydroxy-4,6-dimethylpyridin-3-yl)methyl dihydrogen phosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 315 | 0.56 | 0.76 | 43 | PLR |
| 2 | 215 | 0.49 | 0.76 | 32 | PLR |
| 3 | 73 | 0.41 | 0.80 | 28 | empty |
| 4 | 54 | 0.29 | 0.75 | 13 | empty |
| 5 | 59 | 0.28 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 998 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 4LNJ · Structure of Escherichia coli Threonine Aldolase in Unliganded Form · 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 E7U392
- Elsewhere: RCSB PDB 4LNJ · PDBe 4LNJ · UniProt E7U392
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