MolNFT v1 · #78195 · protein
Structure of the regulatory domain of aspartokinase (RV3709C; ak-beta) in complex with threonine from mycobacterium tuberculosis
3S1T: “Structure of the regulatory domain of aspartokinase (RV3709C; ak-beta) in complex with threonine from…”. X-ray diffraction, 2 ligands (THR, SO4), 4 pockets (best druggability 0.61). MolNFT v1 #78195 on GenesisL1: 3D structure…
- PDB
- 3S1T
- Type
- protein
- Length
- 325 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartokinase
- EC
- 2.7.2.4
- UniProt
- P0A4Z8
- Ligands
- THR, SO4
- Pockets
- 4 · best druggability 0.61
Structure
x-ray diffraction · 3 distinct chains · 32% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aspartokinase (EC 2.7.2.4) | protein | 158 | 34% helix, 35% strand | P0A4Z8 |
| B | Aspartokinase (EC 2.7.2.4) | protein | 156 | 33% helix, 35% strand | P0A4Z8 |
| C | Aspartokinase | protein | 11 | 0% helix, 0% strand | P0A4Z8 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 169 | 0.61 | 0.84 | 32 | empty |
| 2 | 161 | 0.58 | 0.82 | 24 | empty |
| 3 | 83 | 0.33 | 0.74 | 14 | empty |
| 4 | 56 | 0.29 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 2233 Ų buried · 40 hydrogen bonds · protein-protein
Compared structures
- 3S1T · Structure of the regulatory domain of aspartokinase (Rv3709c; AK-beta) in complex with… · 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 P0A4Z8
- Elsewhere: RCSB PDB 3S1T · PDBe 3S1T · UniProt P0A4Z8
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