MolNFT v1 · #50453 · protein
Structure of the dual enzyme IRE1 reveals the basis for catalysis and regulation of non-conventional splicing
2RIO · SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1: “Structure of the dual enzyme IRE1 reveals the basis for catalysis and regulation of non-conventional splicing”. X-ray diffraction, 3 ligands (ADP, MG, SR), 13 pockets (best…
- PDB
- 2RIO
- Type
- protein
- Length
- 791 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1
- EC
- 2.7.11.1, 3.1.26.-
- UniProt
- P32361
- Ligands
- ADP, MG, SR
- Pockets
- 13 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 396 | 45% helix, 13% strand | P32361 |
| B | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 395 | 45% helix, 14% strand | P32361 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- SR · Strontium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 893 | 0.79 | 0.82 | 78 | empty |
| 2 | 364 | 0.75 | 0.86 | 44 | empty |
| 3 | 350 | 0.68 | 0.81 | 37 | MG, SR, ADP |
| 4 | 300 | 0.65 | 0.81 | 37 | MG, SR, ADP |
| 5 | 63 | 0.41 | 0.81 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2046 Ų buried · 40 hydrogen bonds · protein-protein
Compared structures
- 2RIO · Structure of the dual enzyme Ire1 reveals the basis for catalysis and regulation of… · the same entry in another collection · chain A against A, TM-score 1.00
- P32361 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE… · a predicted model of the same protein · chain B 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 P32361
- Elsewhere: RCSB PDB 2RIO · PDBe 2RIO · UniProt P32361
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