MolNFT v1 · #103586 · protein
Crystal structure of murine IRE1 in complex with OICR573 inhibitor
4PL5 · SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1: “Crystal structure of murine IRE1 in complex with OICR573 inhibitor”. X-ray diffraction, 4 ligands (ADP, 31L, PEU), 18 pockets (best druggability 0.77). MolNFT v1 #103586 on…
- PDB
- 4PL5
- Type
- protein
- Length
- 1,540 residues
- Chains
- 4
- 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
- Q9EQY0
- Ligands
- ADP, 31L, PEU, MG
- Pockets
- 18 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 383 | 42% helix, 14% strand | Q9EQY0 |
| A | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 386 | 44% helix, 13% strand | Q9EQY0 |
| C | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 386 | 42% helix, 12% strand | Q9EQY0 |
| D | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 385 | 39% helix, 12% strand | Q9EQY0 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 4 copies · chains B, A, C, D
- 31L · 3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol · ligand · chains A
- PEU · 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56, 59,62,65,68,71,74,77,80-heptacosaoxadooctacontan-82-ol · ligand · chains A
- MG · Magnesium ion · metal · 4 copies · chains B, A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1042 | 0.77 | 0.79 | 98 | empty |
| 2 | 352 | 0.71 | 0.83 | 42 | ADP, MG |
| 3 | 339 | 0.70 | 0.83 | 40 | ADP, MG |
| 4 | 349 | 0.70 | 0.82 | 43 | ADP, MG |
| 5 | 333 | 0.69 | 0.82 | 46 | ADP, MG |
Interfaces
3 interfaces between chains.
- C–D · 937 Ų buried · 13 hydrogen bonds · protein-protein
- B–A · 423 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 58 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 4PL5 · Crystal structure of murine IRE1 in complex with OICR573 inhibitor · the same entry in another collection · chain D against D, TM-score 1.00
- Q9EQY0 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE… · a predicted model of the same protein · chain B against A, TM-score 0.96
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 Q9EQY0
- Elsewhere: RCSB PDB 4PL5 · PDBe 4PL5 · UniProt Q9EQY0
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