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PDBsum entry 1oit
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Contents |
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* Residue conservation analysis
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PDB id:
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Kinase
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Title:
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Imidazopyridines: a potent and selective class of cyclin-dependent kinase inhibitors identified through structure-based hybridisation
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Structure:
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Cell division protein kinase 2. Chain: a. Synonym: p33 protein kinase. Engineered: yes
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Source:
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Homo sapiens. Human. Organism_taxid: 9606. Expressed in: spodoptera frugiperda. Expression_system_taxid: 7108.
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Resolution:
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1.60Å
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R-factor:
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0.227
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R-free:
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0.240
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Authors:
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J.F.Beattie,G.A.Breault,K.F.Byth,J.D.Culshaw,R.P.A.Ellston,S.Green, C.A.Minshull,R.A.Norman,R.A.Pauptit,A.P.Thomas,P.J.Jewsbury
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Key ref:
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M.Anderson
et al.
(2003).
Imidazo[1,2-a]pyridines: a potent and selective class of cyclin-dependent kinase inhibitors identified through structure-based hybridisation.
Bioorg Med Chem Lett,
13,
3021-3026.
PubMed id:
DOI:
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Date:
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24-Jun-03
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Release date:
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04-Sep-03
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PROCHECK
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Headers
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References
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P24941
(CDK2_HUMAN) -
Cyclin-dependent kinase 2 from Homo sapiens
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Seq:
Struc:
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298 a.a.
273 a.a.*
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Key: |
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PfamA domain |
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Secondary structure |
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CATH domain |
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*
PDB and UniProt seqs differ
at 1 residue position (black
cross)
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Enzyme class:
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E.C.2.7.11.22
- cyclin-dependent kinase.
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Reaction:
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1.
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L-seryl-[protein] + ATP = O-phospho-L-seryl-[protein] + ADP + H+
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2.
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L-threonyl-[protein] + ATP = O-phospho-L-threonyl-[protein] + ADP + H+
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L-seryl-[protein]
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+
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ATP
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=
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O-phospho-L-seryl-[protein]
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+
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ADP
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+
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H(+)
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L-threonyl-[protein]
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+
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ATP
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=
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O-phospho-L-threonyl-[protein]
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+
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ADP
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+
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H(+)
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Molecule diagrams generated from .mol files obtained from the
KEGG ftp site
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DOI no:
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Bioorg Med Chem Lett
13:3021-3026
(2003)
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PubMed id:
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Imidazo[1,2-a]pyridines: a potent and selective class of cyclin-dependent kinase inhibitors identified through structure-based hybridisation.
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M.Anderson,
J.F.Beattie,
G.A.Breault,
J.Breed,
K.F.Byth,
J.D.Culshaw,
R.P.Ellston,
S.Green,
C.A.Minshull,
R.A.Norman,
R.A.Pauptit,
J.Stanway,
A.P.Thomas,
P.J.Jewsbury.
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ABSTRACT
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High-throughput screening identified the imidazo[1,2-a]pyridine and
bisanilinopyrimidine series as inhibitors of the cyclin-dependent kinase CDK4.
Comparison of their experimentally-determined binding modes and emerging
structure-activity trends led to the development of potent and selective
imidazo[1,2-a]pyridine inhibitors for CDK4 and in particular CDK2.
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Literature references that cite this PDB file's key reference
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PubMed id
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Reference
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S.Dahmani,
Y.Kandri Rodi,
S.V.Luis,
e.l. .M.Essassi,
and
L.El Ammari
(2011).
Ethyl 8-amino-6-bromoimidazo[1,2-a]pyridine-2-carb-oxy-late.
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Acta Crystallogr Sect E Struct Rep Online,
67,
o1390.
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K.Engels,
C.Beyer,
M.L.Suárez Fernández,
F.Bender,
M.Gassel,
G.Unden,
R.J.Marhöfer,
J.C.Mottram,
and
P.M.Selzer
(2010).
Inhibition of Eimeria tenella CDK-related kinase 2: From target identification to lead compounds.
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ChemMedChem,
5,
1259-1271.
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U.Lücking,
G.Siemeister,
M.Schäfer,
H.Briem,
M.Krüger,
P.Lienau,
and
R.Jautelat
(2007).
Macrocyclic Aminopyrimidines as Multitarget CDK and VEGF-R Inhibitors with Potent Antiproliferative Activities.
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ChemMedChem,
2,
63-77.
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PDB code:
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A.T.García-Sosa,
and
R.L.Mancera
(2006).
The effect of a tightly bound water molecule on scaffold diversity in the computer-aided de novo ligand design of CDK2 inhibitors.
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J Mol Model,
12,
422-431.
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D.E.Danley
(2006).
Crystallization to obtain protein-ligand complexes for structure-aided drug design.
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Acta Crystallogr D Biol Crystallogr,
62,
569-575.
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G.A.Landrum,
J.E.Penzotti,
and
S.Putta
(2006).
Feature-map vectors: a new class of informative descriptors for computational drug discovery.
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J Comput Aided Mol Des,
20,
751-762.
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J.Sridhar,
N.Akula,
and
N.Pattabiraman
(2006).
Selectivity and potency of cyclin-dependent kinase inhibitors.
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AAPS J,
8,
E204-E221.
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S.P.Williams,
L.F.Kuyper,
and
K.H.Pearce
(2005).
Recent applications of protein crystallography and structure-guided drug design.
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Curr Opin Chem Biol,
9,
371-380.
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H.Park,
M.S.Yeom,
and
S.Lee
(2004).
Loop flexibility and solvent dynamics as determinants for the selective inhibition of cyclin-dependent kinase 4: comparative molecular dynamics simulation studies of CDK2 and CDK4.
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Chembiochem,
5,
1662-1672.
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The most recent references are shown first.
Citation data come partly from CiteXplore and partly
from an automated harvesting procedure. Note that this is likely to be
only a partial list as not all journals are covered by
either method. However, we are continually building up the citation data
so more and more references will be included with time.
Where a reference describes a PDB structure, the PDB
code is
shown on the right.
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Links
