MolNFT v1 · #163087 · protein
Structure based optimization of JAK1-ATP binding pocket inhibitors in the aminopyrazole class
6RSE · Tyrosine-protein kinase JAK1: “Structure based optimization of JAK1-ATP binding pocket inhibitors in the aminopyrazole class”. X-ray diffraction, 1 ligand (KHH), 5 pockets (best druggability 0.74). MolNFT v1 #163087 on GenesisL1: 3D…
- PDB
- 6RSE
- Type
- protein
- Length
- 567 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK1
- EC
- 2.7.10.2
- UniProt
- P23458
- Ligands
- KHH
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 286 | 43% helix, 21% strand | P23458 |
| B | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 281 | 43% helix, 21% strand | P23458 |
Ligands and binding sites
- KHH · methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 652 | 0.74 | 0.81 | 65 | KHH |
| 2 | 558 | 0.74 | 0.82 | 58 | KHH |
| 3 | 79 | 0.47 | 0.82 | 22 | empty |
| 4 | 60 | 0.44 | 0.83 | 20 | empty |
| 5 | 55 | 0.29 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 880 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 6RSE · Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole… · 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 P23458
- Elsewhere: RCSB PDB 6RSE · PDBe 6RSE · UniProt P23458
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