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Crystal structure of ATP sulfurylase from thermus thermophillus HB8 in complex with aps
Analyse Crystal structure of ATP sulfurylase from thermus thermophillus HB8 in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1V47
- Type
- protein
- Length
- 689 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ATP sulfurylase
- EC
- 2.7.7.4
- UniProt
- Q5SKH7
- Ligands
- ADX, NA, ZN, CL
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ATP sulfurylase (EC 2.7.7.4) | protein | 346 | 36% helix, 20% strand | Q5SKH7 |
| B | ATP sulfurylase (EC 2.7.7.4) | protein | 343 | 34% helix, 20% strand | Q5SKH7 |
Ligands and binding sites
- ADX · Adenosine-5'-phosphosulfate · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 4 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 250 | 0.81 | 0.94 | 27 | CL |
| 2 | 113 | 0.78 | 0.97 | 21 | empty |
| 3 | 124 | 0.78 | 0.96 | 21 | empty |
| 4 | 389 | 0.77 | 0.87 | 42 | CL, ADX |
| 5 | 396 | 0.76 | 0.86 | 37 | ADX |
Interfaces
1 interface between chains.
- A–B · 1103 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 1V47 · Crystal structure of ATP sulfurylase from Thermus thermophillus HB8 in complex with APS · 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 Q5SKH7
- Elsewhere: RCSB PDB 1V47 · PDBe 1V47 · UniProt Q5SKH7
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