MolNFT v1 · #90000 · protein

JAK1 kinase (JH1 domain) in complex with compound 26

4E5W · Tyrosine-protein kinase JAK1: “JAK1 kinase (JH1 domain) in complex with compound 26”. X-ray diffraction, 1 ligand (0NT), 4 pockets (best druggability 0.66). MolNFT v1 #90000 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4E5W
Type: protein
Length: 574 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: 0NT
Pockets: 4 · best druggability 0.66

Structure

x-ray diffraction · 2 distinct chains · 42% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein kinase JAK1 (EC 2.7.10.2)	protein	294	41% helix, 20% strand	P23458
B	Tyrosine-protein kinase JAK1 (EC 2.7.10.2)	protein	280	43% helix, 21% strand	P23458

Ligands and binding sites

0NT · [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone · ligand · 2 copies · chains A, B
PEG · Di(hydroxyethyl)ether · additive · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	284	0.66	0.82	47	0NT
2	254	0.63	0.81	42	0NT
3	67	0.49	0.84	19	empty
4	80	0.46	0.81	18	empty

Interfaces

1 interface between chains.

A–B · 1026 Å² buried · 19 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 modified (phosphorylation).

Compared structures

4E5W · JAK1 kinase (JH1 domain) in complex with compound 26 · the same entry in another collection · chain A against A, TM-score 1.00
P23458 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase JAK1 (P23458) · a predicted model of the same protein · chain B against A, TM-score 0.98

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 4E5W · PDBe 4E5W · UniProt P23458

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.