Research workbench
Structure and protein design of human apyrase
Analyse Structure and protein design of human apyrase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1S18
- Type
- protein
- Length
- 632 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Apyrase
- EC
- 3.6.1.5
- UniProt
- Q8WVQ1
- Ligands
- CA
- Pockets
- 11 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 7% helix, 51% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Apyrase (EC 3.6.1.5) | protein | 317 | 7% helix, 51% strand | Q8WVQ1 |
| B | Apyrase (EC 3.6.1.5) | protein | 315 | 7% helix, 51% strand | Q8WVQ1 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 7 copies · chains A, B
- ACT · Acetate ion · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 448 | 0.82 | 0.90 | 41 | TRS |
| 2 | 197 | 0.70 | 0.88 | 25 | empty |
| 3 | 255 | 0.64 | 0.82 | 30 | TRS |
| 4 | 256 | 0.64 | 0.82 | 31 | TRS |
| 5 | 327 | 0.64 | 0.80 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 787 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
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 Q8WVQ1
- Elsewhere: RCSB PDB 1S18 · PDBe 1S18 · UniProt Q8WVQ1
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