MolNFT v1 · #80662 · protein
Crystal structure of HSULT1A1 bound to pap and 2-naphtol
3U3K · Sulfotransferase 1A1: “Crystal structure of HSULT1A1 bound to pap and 2-naphtol”. X-ray diffraction, 2 ligands (A3P, 03V), 5 pockets (best druggability 0.84). MolNFT v1 #80662 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3U3K
- Type
- protein
- Length
- 577 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sulfotransferase 1A1
- EC
- 2.8.2.1
- UniProt
- P50225
- Ligands
- A3P, 03V
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sulfotransferase 1A1 (EC 2.8.2.1) | protein | 289 | 45% helix, 11% strand | P50225 |
| B | Sulfotransferase 1A1 (EC 2.8.2.1) | protein | 288 | 44% helix, 11% strand | P50225 |
Ligands and binding sites
- A3P · Adenosine-3'-5'-diphosphate · ligand · 2 copies · chains A, B
- 03V · naphthalen-2-ol · ligand · 2 copies · chains A, 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 285 | 0.84 | 0.94 | 55 | A3P, 03V |
| 2 | 279 | 0.83 | 0.94 | 50 | A3P, 03V |
| 3 | 197 | 0.43 | 0.73 | 27 | empty |
| 4 | 60 | 0.33 | 0.76 | 14 | empty |
| 5 | 51 | 0.31 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 196 Ų buried · 2 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 P50225
- Elsewhere: RCSB PDB 3U3K · PDBe 3U3K · UniProt P50225
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