MolNFT v1 · #38043 · protein
Crystal structure of the bi-functional ATP sulfurylase-aps kinase from aquifex aeolicus, a chemolithotrophic thermophile
2GKS · Bifunctional SAT/APS kinase: “Crystal structure of the bi-functional ATP sulfurylase-aps kinase from aquifex aeolicus, a chemolithotrophic…”. X-ray diffraction, 1 ligand (ADP), 10 pockets (best druggability 0.79). MolNFT v1 #38043…
- PDB
- 2GKS
- Type
- protein
- Length
- 1,051 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional SAT/APS kinase
- EC
- 2.7.7.4, 2.7.1.25
- UniProt
- O67174
- Ligands
- ADP
- Pockets
- 10 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional SAT/APS kinase (EC 2.7.7.4, 2.7.1.25) | protein | 522 | 39% helix, 18% strand | O67174 |
| B | Bifunctional SAT/APS kinase (EC 2.7.7.4, 2.7.1.25) | protein | 529 | 38% helix, 18% strand | O67174 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1065 | 0.79 | 0.80 | 100 | empty |
| 2 | 946 | 0.78 | 0.80 | 85 | ADP |
| 3 | 496 | 0.72 | 0.81 | 44 | ADP |
| 4 | 481 | 0.70 | 0.80 | 44 | ADP |
| 5 | 460 | 0.66 | 0.78 | 47 | ADP |
Interfaces
1 interface between chains.
- A–B · 1971 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 2GKS · Crystal Structure of the Bi-functional ATP Sulfurylase-APS Kinase from Aquifex aeolicus… · the same entry in another collection · chain A against A, TM-score 1.00
- O67174 · AlphaFold monomer V2.0 prediction for probable bifunctional SAT/APS kinase (O67174) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 O67174
- Elsewhere: RCSB PDB 2GKS · PDBe 2GKS · UniProt O67174
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.