MolNFT v1 · #109592 · protein
Co-crystal structure of perk bound to N-{5-[(6,7-dimethoxyquinolin-4- YL)OXY]PYRIDIN-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3- dihydro-1H-pyrazole-4-carboxamide inhibitor
4X7H · Eukaryotic translation initiation factor 2-alpha kinase 3…: “Co-crystal structure of perk bound to N-{5-[(6,7-dimethoxyquinolin-4…”. X-ray diffraction, 2 ligands (3Z2, SO4), 2 pockets (best druggability 0.75). MolNFT v1 #109592 on…
- PDB
- 4X7H
- Type
- protein
- Length
- 256 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Eukaryotic translation initiation factor 2-alpha kinase 3, eukaryotic translation…
- EC
- 2.7.11.1
- UniProt
- Q9NZJ5
- Ligands
- 3Z2, SO4
- Pockets
- 2 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Eukaryotic translation initiation factor 2-alpha kinase 3, eukaryotic translation initiation factor 2-alpha kinase 3 (EC 2.7.11.1) | protein | 256 | 43% helix, 18% strand | Q9NZJ5 |
Ligands and binding sites
- 3Z2 · N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 521 | 0.75 | 0.83 | 48 | 3Z2 |
| 2 | 63 | 0.32 | 0.76 | 17 | empty |
Compared structures
- 4X7H · Co-crystal Structure of PERK bound to N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9NZJ5 · AlphaFold monomer V2.0 prediction for eukaryotic translation initiation factor 2-alpha… · 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 Q9NZJ5
- Elsewhere: RCSB PDB 4X7H · PDBe 4X7H · UniProt Q9NZJ5
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