MolNFT v1 · #62669 · protein
Discovery and sar of novel 4-thiazolyl-2- phenylaminopyrimidines as potent inhibitors of spleen tyrosine kinase (syk)
3EMG · Tyrosine-protein kinase syk: “Discovery and sar of novel 4-thiazolyl-2- phenylaminopyrimidines as potent inhibitors of spleen tyrosine…”. X-ray diffraction, 1 ligand (685), 2 pockets (best druggability 0.62). MolNFT v1 #62669 on…
- PDB
- 3EMG
- Type
- protein
- Length
- 255 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase syk
- EC
- 2.7.10.2
- UniProt
- P43405
- Ligands
- 685
- Pockets
- 2 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase syk (EC 2.7.10.2) | protein | 255 | 39% helix, 22% strand | P43405 |
Ligands and binding sites
- 685 · 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide · ligand · 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 | 347 | 0.62 | 0.78 | 40 | 685 |
| 2 | 52 | 0.28 | 0.75 | 17 | empty |
Compared structures
- 3EMG · Discovery and SAR of novel 4-thiazolyl-2-phenylaminopyrimidines as potent inhibitors of… · the same entry in another collection · chain A against A, TM-score 1.00
- P43405 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase syk (P43405) · a predicted model of the same protein · chain A against A, TM-score 0.91
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 P43405
- Elsewhere: RCSB PDB 3EMG · PDBe 3EMG · UniProt P43405
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