› 3zmm

X-ray diffraction
2.51Å resolution

Inhibitors of Jak2 Kinase domain

Released:
DOI: 10.2210/pdb3zmm/pdb
PDB entry 3zmm coloured by chain, front view.
PDB entry 3zmm coloured by chain, side view.
PDB entry 3zmm coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of novel Jak2-Stat pathway inhibitors with extended residence time on target.
Guan H, Lamb ML, Peng B, Huang S, Degrace N, Read J, Hussain S, Wu J, Rivard C, Alimzhanov M, Bebernitz G, Bell K, Ye M, Zinda M, Ioannidis S
Bioorg Med Chem Lett 23 3105-10 (2013)
PMID: 23562594

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 298 amino acids
Theoretical weight: 35.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O60674 (Residues: 835-1132; Coverage: 26%)
Gene name: JAK2
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand F9J 2 x F9J
Ligand ACE 3 x ACE
1 modified residue:
Ligand PTR 4 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007
Spacegroup: C2
Unit cell:
a: 44.506Å b: 126.688Å c: 135.593Å
α: 90° β: 97.22° γ: 90°
R-values:
R R work R free
0.195 0.193 0.246
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Design strategies to address kinetics of drug binding and residence time.
Cusack et al. (2015)
1 more

5 mentions without citation

Discovery of New Apoptosis-Inducing Agents for Breast Cancer Based on Ethyl 2-Amino-4,5,6,7-Tetra Hydrobenzo[b]Thiophene-3-Carboxylate: Synthesis, In Vitro, and In Vivo Activity Evaluation.
Gad et al. (2020)
4 more