MolNFT v1 · #94135 · protein
Crystal structure of CK1E in complex with PF4800567
4HNI · Casein kinase I isoform epsilon: “Crystal structure of CK1E in complex with PF4800567”. X-ray diffraction, 2 ligands (16W, SO4), 3 pockets (best druggability 0.84). MolNFT v1 #94135 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4HNI
- Type
- protein
- Length
- 568 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Casein kinase I isoform epsilon
- EC
- 2.7.11.1
- UniProt
- P49674
- Ligands
- 16W, SO4
- Pockets
- 3 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase I isoform epsilon (EC 2.7.11.1) | protein | 284 | 38% helix, 17% strand | P49674 |
| B | Casein kinase I isoform epsilon (EC 2.7.11.1) | protein | 284 | 37% helix, 19% strand | P49674 |
Ligands and binding sites
- 16W · 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 9 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1031 | 0.84 | 0.85 | 93 | empty |
| 2 | 254 | 0.63 | 0.81 | 34 | 16W |
| 3 | 237 | 0.63 | 0.82 | 37 | 16W |
Interfaces
1 interface between chains.
- A–B · 630 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
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 P49674
- Elsewhere: RCSB PDB 4HNI · PDBe 4HNI · UniProt P49674
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