MolNFT v1 · #107317 · protein
Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide inhibitor.
4U6R · SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1: “Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide inhibitor.”. X-ray diffraction, 2 ligands (3E4, SO4), 5 pockets (best druggability 0.72).…
- PDB
- 4U6R
- Type
- protein
- Length
- 403 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1
- EC
- 2.7.11.1
- UniProt
- O75460
- Ligands
- 3E4, SO4
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1) | protein | 403 | 44% helix, 14% strand | O75460 |
Ligands and binding sites
- 3E4 · N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide · ligand · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A
- EDO · 1,2-ethanediol · additive · chains A
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 445 | 0.72 | 0.82 | 40 | 3E4 |
| 2 | 111 | 0.52 | 0.82 | 19 | empty |
| 3 | 203 | 0.51 | 0.76 | 27 | empty |
| 4 | 80 | 0.34 | 0.75 | 21 | empty |
| 5 | 53 | 0.28 | 0.74 | 11 | EPE |
Compared structures
- 4U6R · Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide… · 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 A against A, TM-score 0.97
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 4U6R · PDBe 4U6R · UniProt O75460
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