MolNFT v2 · #222493 · protein
Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site
8UVL · Serine/threonine-protein kinase/endoribonuclease IRE1: “Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site”. X-ray diffraction at 2.43, 1 ligand (XOE), 4 pockets (best druggability 0.73). MolNFT v2 #222493…
- PDB
- 8UVL
- Type
- protein
- Length
- 403 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.43
- Source
- Homo sapiens
- Molecule
- Serine/threonine-protein kinase/endoribonuclease IRE1
- EC
- 2.7.11.1, 3.1.26.-
- UniProt
- O75460
- Ligands
- XOE
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · resolution 2.43 · 1 distinct chain · 46% 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 | 403 | 46% helix, 14% strand | O75460 |
Ligands and binding sites
- XOE · 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide · ligand · chains A
- EDO · 1,2-ethanediol · additive · 8 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 438 | 0.73 | 0.83 | 42 | XOE |
| 2 | 108 | 0.51 | 0.82 | 20 | empty |
| 3 | 192 | 0.50 | 0.76 | 27 | EDO |
| 4 | 51 | 0.27 | 0.74 | 12 | EDO |
Compared structures
- O75460 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE… · a predicted model of the same protein · chain A 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 8UVL · PDBe 8UVL · UniProt O75460
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