MolNFT v1 · #163084 · protein
Structure based optimization of JAK1-ATP binding pocket inhibitors in the aminopyrazole class
6RSB · Tyrosine-protein kinase JAK1: “Structure based optimization of JAK1-ATP binding pocket inhibitors in the aminopyrazole class”. X-ray diffraction, 1 ligand (KGZ), 6 pockets (best druggability 0.75). MolNFT v1 #163084 on GenesisL1: 3D…
- PDB
- 6RSB
- 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
- KGZ
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 286 | 42% helix, 20% strand | P23458 |
| B | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 281 | 42% helix, 21% strand | P23458 |
Ligands and binding sites
- KGZ · 1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 441 | 0.75 | 0.84 | 55 | KGZ |
| 2 | 492 | 0.72 | 0.81 | 63 | KGZ |
| 3 | 71 | 0.41 | 0.79 | 12 | empty |
| 4 | 51 | 0.32 | 0.78 | 18 | empty |
| 5 | 52 | 0.29 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 942 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 6RSB · 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 6RSB · PDBe 6RSB · UniProt P23458
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