› 3r22

X-ray diffraction
2.9Å resolution

Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I)

Released:
DOI: 10.2210/pdb3r22/pdb
PDB entry 3r22 coloured by chain, front view.
PDB entry 3r22 coloured by chain, side view.
PDB entry 3r22 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I).
Zhang L, Fan J, Chong JH, Cesena A, Tam BY, Gilson C, Boykin C, Wang D, Aivazian D, Marcotte D, Xiao G, Le Brazidec JY, Piao J, Lundgren K, Hong K, Vu K, Nguyen K, Gan LS, Silvian L, Ling L, Teng M, Reff M, Takeda N, Timple N, Wang Q, Morena R, Khan S, Zhao S, Li T, Lee WC, Taveras AG, Chao J
Bioorg Med Chem Lett 21 5633-7 (2011)
PMID: 21798738

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-127232 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aurora kinase A Chain: A
Molecule details ›
Chain: A
Length: 271 amino acids
Theoretical weight: 31.35 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O14965 (Residues: 126-391; Coverage: 66%)
Gene names: AIK, AIRK1, ARK1, AURA, AURKA, AYK1, BTAK, IAK1, STK15, STK6
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand D37 1 x D37
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 31-ID
Spacegroup: P6122
Unit cell:
a: 81.384Å b: 81.384Å c: 166.393Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.271 0.269 0.313
Expression system: Spodoptera frugiperda

Quick links

Citations

2 citation in other articles

Cyclin-dependent kinase 12 is a drug target for visceral leishmaniasis.
Wyllie et al. (2018)
1 more

1 mention without citation

Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package.
Borbulevych et al. (2014)