MolNFT v1 · #166589 · protein
Schistosoma haematobium (blood fluke) SULFOTRANSFERASE/HYCANTHONE complex
6UUY: “Schistosoma haematobium (blood fluke) SULFOTRANSFERASE/HYCANTHONE complex”. X-ray diffraction, 4 ligands (A3P, QHM, BCN), 2 pockets (best druggability 0.80). MolNFT v1 #166589 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6UUY
- Type
- protein
- Length
- 492 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sulfotransferase
- EC
- 2.8.2.-
- UniProt
- A0A094ZWQ2
- Ligands
- A3P, QHM, BCN, CA
- Pockets
- 2 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 57% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Sulfotransferase (EC 2.8.2.-) | protein | 246 | 57% helix, 7% strand | A0A094ZWQ2 |
Ligands and binding sites
- A3P · Adenosine-3'-5'-diphosphate · ligand · 2 copies · chains A, B
- QHM · hycanthone · ligand · 2 copies · chains A, B
- BCN · Bicine · ligand · chains B
- CA · Calcium ion · metal · 2 copies · chains B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 352 | 0.80 | 0.90 | 59 | A3P, QHM |
| 2 | 361 | 0.80 | 0.89 | 60 | A3P, QHM |
Interfaces
1 interface between chains.
- A–B · 18 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6UUY · Schistosoma haematobium (Blood Fluke) Sulfotransferase/Hycanthone Complex · 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 A0A094ZWQ2
- Elsewhere: RCSB PDB 6UUY · PDBe 6UUY · UniProt A0A094ZWQ2
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