2BMC

Aurora-2 T287D T288D complexed with PHA-680632


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.60 Å
  • R-Value Free: 0.252 
  • R-Value Work: 0.228 

wwPDB Validation   3D Report Full Report


This is version 1.2 of the entry. See complete history


Literature

Potent and Selective Aurora Inhibitors Identified by the Expansion of a Novel Scaffold for Protein Kinase Inhibition.

Fancelli, D.Berta, D.Bindi, S.Cameron, A.Cappella, P.Carpinelli, P.Catana, C.Forte, B.Giordano, P.Giorgini, M.L.Mantegani, S.Marsiglio, A.Meroni, M.Moll, J.Pittala, V.Roletto, F.Severino, D.Soncini, C.Storici, P.Tonani, R.Varasi, M.Vulpetti, A.Vianello, P.

(2005) J Med Chem 48: 3080

  • DOI: https://doi.org/10.1021/jm049076m
  • Primary Citation of Related Structures:  
    2BMC

  • PubMed Abstract: 

    Potent and selective Aurora kinase inhibitors were identified from the combinatorial expansion of the 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole bi-cycle, a novel and versatile scaffold designed to target the ATP pocket of protein kinases. The most potent compound reported in this study had an IC(50) of 0.027 microM in the enzymatic assay for Aur-A inhibition and IC(50)s between 0.05 microM and 0.5 microM for the inhibition of proliferation of different tumor cell lines.


  • Organizational Affiliation

    Nerviano Medical Sciences - Oncology, via Pasteur 10, 20014 Nerviano, Milan, Italy. daniele.fancelli@nervianoms.com


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
SERINE THREONINE-PROTEIN KINASE 6
A, B, C, D, E
A, B, C, D, E, F
306Homo sapiensMutation(s): 0 
EC: 2.7.1.37
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
MPY
Query on MPY

Download Ideal Coordinates CCD File 
G [auth A]
H [auth B]
I [auth C]
J [auth D]
K [auth E]
G [auth A],
H [auth B],
I [auth C],
J [auth D],
K [auth E],
L [auth F]
(3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE
C28 H31 N7 O2
WUWKQGPEIAHGLN-URGPHPNLSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
MPY PDBBind:  2BMC IC50: 27 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.60 Å
  • R-Value Free: 0.252 
  • R-Value Work: 0.228 
  • Space Group: P 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 74.02α = 115.73
b = 101.219β = 92.4
c = 101.494γ = 101.54
Software Package:
Software NamePurpose
CNXrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing

Structure Validation

View Full Validation Report



Entry History 

Revision History  (Full details and data files)

  • Version 1.0: 2005-03-17
    Type: Initial release
  • Version 1.1: 2019-04-03
    Changes: Data collection, Source and taxonomy
  • Version 1.2: 2019-08-21
    Changes: Data collection, Derived calculations