MolNFT v1 · #65656 · protein
Crystal structure of PYK2 in complex with sulfoximine- substituted trifluoromethylpyrimidine analog
3H3C · Protein tyrosine kinase 2 beta: “Crystal structure of PYK2 in complex with sulfoximine- substituted trifluoromethylpyrimidine analog”. X-ray diffraction, 2 ligands (P1E, SO4), 1 pocket (best druggability 0.68). MolNFT v1 #65656 on…
- PDB
- 3H3C
- Type
- protein
- Length
- 263 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein tyrosine kinase 2 beta
- EC
- 2.7.10.2
- UniProt
- Q14289
- Ligands
- P1E, SO4
- Pockets
- 1 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein tyrosine kinase 2 beta (EC 2.7.10.2) | protein | 263 | 44% helix, 18% strand | Q14289 |
Ligands and binding sites
- P1E · 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide · ligand · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 545 | 0.68 | 0.78 | 59 | SO4, P1E |
Compared structures
- 3H3C · Crystal structure of PYK2 in complex with Sulfoximine-substituted… · the same entry in another collection · chain A against A, TM-score 1.00
- Q14289 · AlphaFold monomer V2.0 prediction for protein-tyrosine kinase 2-beta (Q14289) · 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 Q14289
- Elsewhere: RCSB PDB 3H3C · PDBe 3H3C · UniProt Q14289
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