MolNFT v1 · #9623 · protein
Crystal structure of ATP sulfurylase from penicillium chrysogenum
1I2D: “Crystal structure of ATP sulfurylase from penicillium chrysogenum”. X-ray diffraction, 1 ligand (ADX), 20 pockets (best druggability 0.75). MolNFT v1 #9623 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1I2D
- Type
- protein
- Length
- 1,716 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ATP sulfurylase
- EC
- 2.7.7.4
- UniProt
- Q12650
- Ligands
- ADX
- Pockets
- 20 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | ATP sulfurylase (EC 2.7.7.4) | protein | 572 | 40% helix, 17% strand | Q12650 |
Ligands and binding sites
- ADX · Adenosine-5'-phosphosulfate · ligand · 6 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 750 | 0.75 | 0.80 | 61 | ADX |
| 2 | 780 | 0.75 | 0.79 | 64 | ADX |
| 3 | 707 | 0.75 | 0.80 | 58 | ADX |
| 4 | 359 | 0.57 | 0.76 | 35 | empty |
| 5 | 362 | 0.56 | 0.75 | 33 | empty |
Interfaces
3 interfaces between chains.
- A–C · 651 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 629 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 583 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 1I2D · Crystal structure of ATP sulfurylase from penicillium chrysogenum · the same entry in another collection · chain A against A, TM-score 1.00
- Q12650 · AlphaFold monomer V2.0 prediction for sulfate adenylyltransferase (Q12650) · 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 Q12650
- Elsewhere: RCSB PDB 1I2D · PDBe 1I2D · UniProt Q12650
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