MolNFT v1 · #11161 · protein
Crystal structure of ATP sulfurylase in complex with chlorate
1JEE · Sulfate adenylyltransferase: “Crystal structure of ATP sulfurylase in complex with chlorate”. X-ray diffraction, 7 ligands (LCO, POP, ADX), 10 pockets (best druggability 0.78). MolNFT v1 #11161 on GenesisL1: 3D structure, binding…
- PDB
- 1JEE
- Type
- protein
- Length
- 1,020 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sulfate adenylyltransferase
- EC
- 2.7.7.4
- UniProt
- P08536
- Ligands
- LCO, POP, ADX, NA, CD, CA, MG
- Pockets
- 10 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Sulfate adenylyltransferase (EC 2.7.7.4) | protein | 510 | 38% helix, 18% strand | P08536 |
Ligands and binding sites
- LCO · Chlorate ion · ligand · 2 copies · chains A, B
- POP · Pyrophosphate 2- · ligand · 2 copies · chains A, B
- ADX · Adenosine-5'-phosphosulfate · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 12 copies · chains A, B
- CD · Cadmium ion · metal · 11 copies · chains A, B
- CA · Calcium ion · metal · 6 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- ACY · Acetic acid · additive · 15 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 594 | 0.78 | 0.84 | 52 | CA, LCO, ADX, POP |
| 2 | 554 | 0.77 | 0.84 | 48 | LCO, POP, ADX |
| 3 | 95 | 0.35 | 0.75 | 17 | empty |
| 4 | 82 | 0.34 | 0.75 | 16 | CD |
| 5 | 70 | 0.34 | 0.76 | 16 | CD |
Compared structures
- 1JEE · Crystal Structure of ATP Sulfurylase in complex with chlorate · the same entry in another collection · chain A against A, TM-score 1.00
- P08536 · AlphaFold monomer V2.0 prediction for sulfate adenylyltransferase (P08536) · a predicted model of the same protein · 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 P08536
- Elsewhere: RCSB PDB 1JEE · PDBe 1JEE · UniProt P08536
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