Research workbench
Crystal structure of pIRE1alpha in complex with staurosporine
Analyse Crystal structure of pIRE1alpha in complex with staurosporine in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4YZC
- Type
- protein
- Length
- 769 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.494
- Source
- Homo sapiens
- Molecule
- Serine/threonine-protein kinase/endoribonuclease IRE1
- EC
- 2.7.11.1, 3.1.26.-
- UniProt
- O75460
- Ligands
- STU
- Pockets
- 9 · best druggability 0.74
Structure
x-ray diffraction · resolution 2.494 · 2 distinct chains · 42% helix, 15% 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 | 385 | 41% helix, 15% strand | O75460 |
| B | Serine/threonine-protein kinase/endoribonuclease IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 384 | 43% helix, 15% strand | O75460 |
Ligands and binding sites
- STU · Staurosporine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 937 | 0.74 | 0.78 | 58 | empty |
| 2 | 723 | 0.71 | 0.78 | 57 | empty |
| 3 | 368 | 0.67 | 0.80 | 37 | STU |
| 4 | 353 | 0.66 | 0.80 | 39 | STU |
| 5 | 73 | 0.49 | 0.84 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1134 Ų buried · 32 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (phosphorylation).
Compared structures
- 4YZC · Crystal structure of PIRE1ALPHA in complex with staurosporine · the same entry in another collection · chain A against A, TM-score 1.00
- O75460 · 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 O75460
- Elsewhere: RCSB PDB 4YZC · PDBe 4YZC · UniProt O75460
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