Research workbench
Co-crystal structure of perk bound to 4-{2-amino-3-[5-fluoro-2- (METHYLAMINO)QUINAZOLIN-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl- 1,2-dihydro-3H-pyrazol-3-one inhibitor
Analyse Co-crystal structure of perk bound to 4-{2-amino-3-[5-fluoro-2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4X7K
- Type
- protein
- Length
- 260 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
- 3Z3
- Pockets
- 2 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 42% 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 | 260 | 42% helix, 18% strand | Q9NZJ5 |
Ligands and binding sites
- 3Z3 · 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one · ligand · chains A
- TLA · L(+)-tartaric acid · additive · chains A
- GOL · Glycerol · additive · 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 | 526 | 0.76 | 0.83 | 48 | 3Z3, GOL |
| 2 | 79 | 0.34 | 0.75 | 18 | empty |
Compared structures
- 4X7K · Co-crystal Structure of PERK bound to 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-y… · 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 0.96
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 Q9NZJ5
- Elsewhere: RCSB PDB 4X7K · PDBe 4X7K · UniProt Q9NZJ5
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