› 4jia

X-ray diffraction
1.85Å resolution

JAK2 kinase (JH1 domain) in complex with compound 9

Released:
DOI: 10.2210/pdb4jia/pdb
PDB entry 4jia coloured by chain, front view.
PDB entry 4jia coloured by chain, side view.
PDB entry 4jia coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors.
Siu M, Pastor R, Liu W, Barrett K, Berry M, Blair WS, Chang C, Chen JZ, Eigenbrot C, Ghilardi N, Gibbons P, He H, Hurley CA, Kenny JR, Cyrus Khojasteh S, Le H, Lee L, Lyssikatos JP, Magnuson S, Pulk R, Tsui V, Ultsch M, Xiao Y, Zhu BY, Sampath D
Bioorg Med Chem Lett 23 5014-21 (2013)
PMID: 23870430

Function and Biology Details

Reaction catalysed: 
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130063 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase JAK2 Chain: A
Molecule details ›
Chain: A
Length: 300 amino acids
Theoretical weight: 35.34 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O60674 (Residues: 833-1132; Coverage: 27%)
Gene name: JAK2
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 1K3 1 x 1K3
Ligand GOL 1 x GOL
1 modified residue:
Ligand PTR 2 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: C2
Unit cell:
a: 107.42Å b: 70.2Å c: 50.54Å
α: 90° β: 98.95° γ: 90°
R-values:
R R work R free
0.172 0.17 0.202
Expression system: Spodoptera frugiperda

Quick links

Citations

4 review citations

Molecular dynamics in drug design.
Zhao et al. (2015)
3 more

9 mentions without citation

Convolutional neural network scoring and minimization in the D3R 2017 community challenge.
Sunseri et al. (2019)
8 more