MolNFT v1 · #63246 · protein
Crystal structure of human cytosolic sulfotransferase SULT2A1 in complex with pap and lithocholic acid
3F3Y · Bile salt sulfotransferase: “Crystal structure of human cytosolic sulfotransferase SULT2A1 in complex with pap and lithocholic acid”. X-ray diffraction, 2 ligands (4OA, A3P), 8 pockets (best druggability 0.83). MolNFT v1 #63246 on…
- PDB
- 3F3Y
- Type
- protein
- Length
- 1,128 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bile salt sulfotransferase
- EC
- 2.8.2.14
- UniProt
- Q06520
- Ligands
- 4OA, A3P
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Bile salt sulfotransferase (EC 2.8.2.14) | protein | 282 | 46% helix, 11% strand | Q06520 |
Ligands and binding sites
- 4OA · (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid · ligand · 4 copies · chains A, B, C, D
- A3P · Adenosine-3'-5'-diphosphate · ligand · 4 copies · chains B, A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 435 | 0.83 | 0.90 | 49 | 4OA, A3P |
| 2 | 1007 | 0.81 | 0.82 | 108 | A3P, 4OA |
| 3 | 478 | 0.81 | 0.88 | 49 | A3P, 4OA |
| 4 | 644 | 0.81 | 0.85 | 72 | A3P, 4OA |
| 5 | 901 | 0.79 | 0.81 | 80 | empty |
Interfaces
2 interfaces between chains.
- A–B · 585 Ų buried · 6 hydrogen bonds · protein-protein
- C–D · 521 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3F3Y · Crystal structure of human cytosolic sulfotransferase SULT2A1 in complex with PAP and… · the same entry in another collection · chain A against A, TM-score 1.00
- Q06520 · AlphaFold monomer V2.0 prediction for sulfotransferase 2A1 (Q06520) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q06520
- Elsewhere: RCSB PDB 3F3Y · PDBe 3F3Y · UniProt Q06520
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