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PDBsum entry 2b1p
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Contents |
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* Residue conservation analysis
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PDB id:
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Transferase
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Title:
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Inhibitor complex of jnk3
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Structure:
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Mitogen-activated protein kinase 10. Chain: a. Fragment: residues 46-400. Synonym: c-jun n-terminal kinase 3, stress-activated protein kinase jnk3, map kinase p49 3f12. Engineered: yes
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Source:
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Homo sapiens. Human. Organism_taxid: 9606. Expressed in: escherichia coli. Expression_system_taxid: 562
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Resolution:
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1.90Å
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R-factor:
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0.220
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R-free:
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0.267
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Authors:
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B.M.Swahn,F.Huerta,E.Kallin,J.Malmstrom,T.Weigelt,J.Viklund,P.Womack, Y.Xue,L.Ohberg
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Key ref:
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B.M.Swahn
et al.
(2005).
Design and synthesis of 6-anilinoindazoles as selective inhibitors of c-Jun N-terminal kinase-3.
Bioorg Med Chem Lett,
15,
5095-5099.
PubMed id:
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Date:
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16-Sep-05
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Release date:
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16-Sep-06
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PROCHECK
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Headers
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References
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P53779
(MK10_HUMAN) -
Mitogen-activated protein kinase 10 from Homo sapiens
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Seq:
Struc:
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464 a.a.
331 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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Enzyme class:
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E.C.2.7.11.24
- mitogen-activated protein 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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Bioorg Med Chem Lett
15:5095-5099
(2005)
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PubMed id:
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Design and synthesis of 6-anilinoindazoles as selective inhibitors of c-Jun N-terminal kinase-3.
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B.M.Swahn,
F.Huerta,
E.Kallin,
J.Malmström,
T.Weigelt,
J.Viklund,
P.Womack,
Y.Xue,
L.Ohberg.
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ABSTRACT
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The structure-based design and synthesis of a new series of c-Jun N-terminal
kinase-3 inhibitors with selectivity against JNK1 and p38alpha is reported. The
novel series of substituted 6-anilinoindazoles were designed based on a
combination of hits from high throughput screening and X-ray crystal structure
information of the compounds crystallized into the JNK3 ATP binding active site.
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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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R.Noël,
Y.Shin,
X.Song,
Y.He,
M.Koenig,
W.Chen,
Y.Y.Ling,
L.Lin,
C.H.Ruiz,
P.LoGrasso,
M.D.Cameron,
D.R.Duckett,
and
T.M.Kamenecka
(2011).
Synthesis and SAR of 4-(pyrazol-3-yl)-pyridines as novel c-jun N-terminal kinase inhibitors.
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Bioorg Med Chem Lett,
21,
2732-2735.
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D.Huang,
T.Zhou,
K.Lafleur,
C.Nevado,
and
A.Caflisch
(2010).
Kinase selectivity potential for inhibitors targeting the ATP binding site: a network analysis.
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Bioinformatics,
26,
198-204.
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T.Kamenecka,
R.Jiang,
X.Song,
D.Duckett,
W.Chen,
Y.Y.Ling,
J.Habel,
J.D.Laughlin,
J.Chambers,
M.Figuera-Losada,
M.D.Cameron,
L.Lin,
C.H.Ruiz,
and
P.V.LoGrasso
(2010).
Synthesis, biological evaluation, X-ray structure, and pharmacokinetics of aminopyrimidine c-jun-N-terminal kinase (JNK) inhibitors.
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J Med Chem,
53,
419-431.
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PDB code:
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S.K.De,
J.L.Stebbins,
L.H.Chen,
M.Riel-Mehan,
T.Machleidt,
R.Dahl,
H.Yuan,
A.Emdadi,
E.Barile,
V.Chen,
R.Murphy,
and
M.Pellecchia
(2009).
Design, synthesis, and structure-activity relationship of substrate competitive, selective, and in vivo active triazole and thiadiazole inhibitors of the c-Jun N-terminal kinase.
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J Med Chem,
52,
1943-1952.
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S.K.De,
L.H.Chen,
J.L.Stebbins,
T.Machleidt,
M.Riel-Mehan,
R.Dahl,
V.Chen,
H.Yuan,
E.Barile,
A.Emdadi,
R.Murphy,
and
M.Pellecchia
(2009).
Discovery of 2-(5-nitrothiazol-2-ylthio)benzo[d]thiazoles as novel c-Jun N-terminal kinase inhibitors.
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Bioorg Med Chem,
17,
2712-2717.
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T.Kamenecka,
J.Habel,
D.Duckett,
W.Chen,
Y.Y.Ling,
B.Frackowiak,
R.Jiang,
Y.Shin,
X.Song,
and
P.Lograsso
(2009).
Structure-Activity Relationships and X-ray Structures Describing the Selectivity of Aminopyrazole Inhibitors for c-Jun N-terminal Kinase 3 (JNK3) over p38.
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J Biol Chem,
284,
12853-12861.
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PDB codes:
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Y.Shin,
W.Chen,
J.Habel,
D.Duckett,
Y.Y.Ling,
M.Koenig,
Y.He,
T.Vojkovsky,
P.LoGrasso,
and
T.M.Kamenecka
(2009).
Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors.
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Bioorg Med Chem Lett,
19,
3344-3347.
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PDB code:
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M.A.Bogoyevitch
(2006).
The isoform-specific functions of the c-Jun N-terminal Kinases (JNKs): differences revealed by gene targeting.
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Bioessays,
28,
923-934.
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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
