MolNFT v1 · #135144 · protein
Design and synthesis of a pan-JAK kinase inhibitor clinical candidate (pf-06263276) suitable for inhaled and topical delivery for the treatment of inflammatory diseases of the lungs and skin
5TQ7 · Tyrosine-protein kinase JAK2: “Design and synthesis of a pan-JAK kinase inhibitor clinical candidate (pf-06263276) suitable for inhaled and…”. X-ray diffraction, 1 ligand (7GT), 4 pockets (best druggability 0.69). MolNFT v1 #135144…
- PDB
- 5TQ7
- Type
- protein
- Length
- 548 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
- 7GT
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 277 | 45% helix, 20% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 271 | 45% helix, 20% strand | O60674 |
Ligands and binding sites
- 7GT · {(3R,4R)-4-methyl-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3r)-3-(phenylsulfonyl) pyrrolidin-1-yl]methanone · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 551 | 0.69 | 0.78 | 48 | 7GT |
| 2 | 554 | 0.67 | 0.77 | 51 | 7GT |
| 3 | 179 | 0.47 | 0.76 | 27 | empty |
| 4 | 50 | 0.26 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 173 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 5TQ7 · Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276)… · 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 5TQ7 · PDBe 5TQ7 · UniProt O60674
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