MolNFT v1 · #134907 · protein
Schistosoma haematobium (blood fluke) SULFOTRANSFERASE/RACEMIC oxamniquine complex
5TIW: “Schistosoma haematobium (blood fluke) SULFOTRANSFERASE/RACEMIC oxamniquine complex”. X-ray diffraction, 4 ligands (A3P, OAQ, BCN), 5 pockets (best druggability 0.79). MolNFT v1 #134907 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5TIW
- Type
- protein
- Length
- 492 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sulfotransferase
- UniProt
- A0A094ZWQ2
- Ligands
- A3P, OAQ, BCN, CA
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 56% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Sulfotransferase | protein | 246 | 56% helix, 7% strand | A0A094ZWQ2 |
Ligands and binding sites
- A3P · Adenosine-3'-5'-diphosphate · ligand · 2 copies · chains A, B
- OAQ · {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol · ligand · 2 copies · chains A, B
- BCN · Bicine · ligand · chains A
- CA · Calcium ion · metal · 5 copies · chains A, B
- PGE · Triethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 273 | 0.79 | 0.91 | 38 | OAQ, PGE |
| 2 | 272 | 0.77 | 0.89 | 38 | OAQ |
| 3 | 411 | 0.61 | 0.77 | 56 | A3P, CA |
| 4 | 102 | 0.46 | 0.80 | 26 | A3P |
| 5 | 67 | 0.30 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 195 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5TIW · Schistosoma haematobium (Blood Fluke) Sulfotransferase/Racemic Oxamniquine 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 5TIW · PDBe 5TIW · UniProt A0A094ZWQ2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.