Research workbench
Crystal structure of IRE1 in complex with G-3053
Analyse Crystal structure of IRE1 in complex with G-3053 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6XDD
- Type
- protein
- Length
- 808 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
- O75460
- Ligands
- N97
- Pockets
- 10 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 404 | 46% helix, 16% strand | O75460 |
Ligands and binding sites
- N97 · 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2, 5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl) thieno[3,2-d]pyrimidine-7-carboxamide · ligand · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 806 | 0.77 | 0.81 | 63 | empty |
| 2 | 577 | 0.75 | 0.82 | 44 | N97 |
| 3 | 826 | 0.74 | 0.79 | 65 | empty |
| 4 | 463 | 0.74 | 0.83 | 41 | N97 |
| 5 | 239 | 0.52 | 0.75 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 1488 Ų buried · 25 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (phosphorylation).
Compared structures
- 6XDD · Crystal structure of IRE1 in complex with G-3053 · 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 0.98
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 6XDD · PDBe 6XDD · UniProt O75460
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