MolNFT v1 · #103138 · protein
Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to GLPG0634
4P7E · Tyrosine-protein kinase JAK2: “Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to GLPG0634”. X-ray diffraction, 1 ligand (2HB), 4 pockets (best druggability 0.74). MolNFT v1 #103138 on GenesisL1: 3D…
- PDB
- 4P7E
- Type
- protein
- Length
- 570 residues
- Chains
- 2
- 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
- 2HB
- Pockets
- 4 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 283 | 44% helix, 19% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 287 | 43% helix, 20% strand | O60674 |
Ligands and binding sites
- 2HB · N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl) methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl) cyclopropanecarboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 584 | 0.74 | 0.81 | 55 | 2HB |
| 2 | 525 | 0.72 | 0.81 | 45 | 2HB |
| 3 | 593 | 0.68 | 0.77 | 56 | empty |
| 4 | 56 | 0.31 | 0.76 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 541 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 4P7E · Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to… · the same entry in another collection · chain B against B, 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 4P7E · PDBe 4P7E · UniProt O60674
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