MolNFT v1 · #59563 · protein
Crystal structure of allosteric inhibition threonine-sensitive aspartokinase from methanococcus jannaschii with L-threonine
3C1N · Probable aspartokinase: “Crystal structure of allosteric inhibition threonine-sensitive aspartokinase from methanococcus jannaschii…”. X-ray diffraction, 1 ligand (THR), 20 pockets (best druggability 0.77). MolNFT v1 #59563 on…
- PDB
- 3C1N
- Type
- protein
- Length
- 1,825 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable aspartokinase
- EC
- 2.7.2.4
- UniProt
- Q57991
- Ligands
- THR
- Pockets
- 20 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable aspartokinase (EC 2.7.2.4) | protein | 458 | 43% helix, 22% strand | Q57991 |
| B | Probable aspartokinase (EC 2.7.2.4) | protein | 459 | 42% helix, 23% strand | Q57991 |
| C | Probable aspartokinase (EC 2.7.2.4) | protein | 456 | 43% helix, 24% strand | Q57991 |
| D | Probable aspartokinase (EC 2.7.2.4) | protein | 452 | 43% helix, 22% strand | Q57991 |
Ligands and binding sites
- THR · Threonine · ligand · 7 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1063 | 0.77 | 0.79 | 87 | THR |
| 2 | 1042 | 0.77 | 0.79 | 87 | THR |
| 3 | 540 | 0.69 | 0.79 | 54 | THR |
| 4 | 488 | 0.67 | 0.78 | 46 | empty |
| 5 | 55 | 0.67 | 0.95 | 21 | empty |
Interfaces
4 interfaces between chains.
- C–D · 3050 Ų buried · 50 hydrogen bonds · protein-protein
- A–B · 3032 Ų buried · 56 hydrogen bonds · protein-protein
- A–D · 570 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 529 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3C1N · Crystal Structure of Allosteric Inhibition Threonine-sensitive Aspartokinase from… · the same entry in another collection · chain D against D, TM-score 1.00
- Q57991 · AlphaFold monomer V2.0 prediction for probable aspartokinase (Q57991) · a predicted model of the same protein · chain C against A, TM-score 0.97
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 Q57991
- Elsewhere: RCSB PDB 3C1N · PDBe 3C1N · UniProt Q57991
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