Research workbench
Aminoalkylpyrimidine inhibitor complexes with JAK2
Analyse Aminoalkylpyrimidine inhibitor complexes with JAK2 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4BBE
- Type
- protein
- Length
- 1,152 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK2
- EC
- 2.7.10.2
- UniProt
- O60674
- Ligands
- 3O4
- Pockets
- 12 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 288 | 39% helix, 21% strand | O60674 |
Ligands and binding sites
- 3O4 · N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1196 | 0.79 | 0.81 | 117 | 3O4 |
| 2 | 661 | 0.73 | 0.79 | 62 | 3O4 |
| 3 | 735 | 0.72 | 0.78 | 72 | 3O4 |
| 4 | 559 | 0.70 | 0.79 | 56 | 3O4 |
| 5 | 401 | 0.66 | 0.79 | 41 | empty |
Interfaces
5 interfaces between chains.
- A–D · 705 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 650 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 535 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 413 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 366 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4BBE · Aminoalkylpyrimidine Inhibitor Complexes with JAK2 · the same entry in another collection · chain A against A, TM-score 1.00
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 O60674
- Elsewhere: RCSB PDB 4BBE · PDBe 4BBE · UniProt O60674
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