3QBN

Structure of Human Aurora A in Complex with a diaminopyrimidine


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.50 Å
  • R-Value Free: 0.334 
  • R-Value Work: 0.244 
  • R-Value Observed: 0.257 

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Ligand Structure Quality Assessment 


This is version 1.1 of the entry. See complete history


Literature

Identification of Ustilago maydis Aurora kinase as a novel antifungal target.

Tueckmantel, S.Greul, J.N.Janning, P.Brockmeyer, A.Gruetter, C.Simard, J.R.Gutbrod, O.Beck, M.E.Tietjen, K.Rauh, D.Schreier, P.H.

(2011) ACS Chem Biol 6: 926-933

  • DOI: https://doi.org/10.1021/cb200112y
  • Primary Citation of Related Structures:  
    3QBN

  • PubMed Abstract: 

    Infestation of crops by pathogenic fungi has continued to have a major impact by reducing yield and quality, emphasizing the need to identify new targets and develop new agents to improve methods of crop protection. Here we present Aurora kinase from the phytopathogenic fungus Ustilago maydis as a novel target for N-substituted diaminopyrimidines, a class of small-molecule kinase inhibitors. We show that Aurora kinase is essential in U. maydis and that diaminopyrimidines inhibit its activity in vitro. Furthermore, we observed an overall good correlation between in vitro inhibition of Aurora kinase and growth inhibition of diverse fungi in vivo. In vitro inhibition assays with Ustilago and human Aurora kinases indicate that some compounds of the N-substituted diaminopyrimidine class show specificity for the Ustilago enzyme, thus revealing their potential as selective fungicides.


  • Organizational Affiliation

    Chemical Genomics Centre of the Max Planck Society, Dortmund, Germany.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Serine/threonine-protein kinase 6281Homo sapiensMutation(s): 3 
Gene Names: AURKAAIKARK1AURABTAKSTK15STK6
EC: 2.7.11.1
UniProt & NIH Common Fund Data Resources
Find proteins for O14965 (Homo sapiens)
Explore O14965 
Go to UniProtKB:  O14965
PHAROS:  O14965
GTEx:  ENSG00000087586 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupO14965
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
E9Z
Query on E9Z

Download Ideal Coordinates CCD File 
B [auth A]5-chloro-N~4~-cyclopropyl-N~2~-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
C16 H19 Cl N4 O2
JFFMERHILPGKFE-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
E9Z PDBBind:  3QBN IC50: 5.9 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.50 Å
  • R-Value Free: 0.334 
  • R-Value Work: 0.244 
  • R-Value Observed: 0.257 
  • Space Group: P 61 2 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 84.2α = 90
b = 84.2β = 90
c = 169.33γ = 120
Software Package:
Software NamePurpose
XSCALEdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata scaling
XDSdata reduction

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2012-01-18
    Type: Initial release
  • Version 1.1: 2023-09-13
    Changes: Data collection, Database references, Derived calculations, Refinement description