MolNFT v1 · #111991 · protein
Crystal structure of human IRE1 cytoplasmic kinase-RNase region - complex with imidazopyridine compound 3
4Z7H · SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1: “Crystal structure of human IRE1 cytoplasmic kinase-RNase region - complex with imidazopyridine compound 3”. X-ray diffraction, 2 ligands (4L5, SO4), 13 pockets (best…
- PDB
- 4Z7H
- Type
- protein
- Length
- 773 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
- 4L5, SO4
- Pockets
- 13 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 44% 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 | 385 | 43% helix, 14% strand | O75460 |
| B | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 388 | 45% helix, 14% strand | O75460 |
Ligands and binding sites
- 4L5 · 2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 316 | 0.70 | 0.84 | 42 | 4L5 |
| 2 | 280 | 0.68 | 0.83 | 41 | 4L5 |
| 3 | 608 | 0.65 | 0.75 | 36 | empty |
| 4 | 407 | 0.64 | 0.78 | 38 | empty |
| 5 | 312 | 0.59 | 0.77 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1240 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 4Z7H · Crystal structure of human IRE1 cytoplasmic kinase-RNase region - complex with… · the same entry in another collection · chain B against B, TM-score 1.00
- 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 0.99
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 4Z7H · PDBe 4Z7H · UniProt O75460
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