MolNFT v1 · #168202 · protein

Crystal structure of JAK1 kinase with compound 10

6W8L · Tyrosine-protein kinase JAK1: “Crystal structure of JAK1 kinase with compound 10”. X-ray diffraction, 1 ligand (R4S), 1 pocket (best druggability 0.74). MolNFT v1 #168202 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6W8L
Type: protein
Length: 280 residues
Chains: 1
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: R4S
Pockets: 1 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein kinase JAK1 (EC 2.7.10.2)	protein	280	41% helix, 21% strand	P23458

Ligands and binding sites

R4S · N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	530	0.74	0.82	62	R4S

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

6W8L · Crystal structure of JAK1 kinase with compound 10 · 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 6W8L · PDBe 6W8L · UniProt P23458

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