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PDBsum entry 3bgp
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Contents |
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* Residue conservation analysis
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Enzyme class:
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E.C.2.7.11.1
- non-specific serine/threonine 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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J Med Chem
51:1972-1975
(2008)
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PubMed id:
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Docking study yields four novel inhibitors of the protooncogene Pim-1 kinase.
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A.C.Pierce,
M.Jacobs,
C.Stuver-Moody.
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ABSTRACT
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To supplement the hits from a high throughput screen, docking was performed
against Pim-1 kinase. Glide docking was augmented with a filter to require
traditional or aromatic CH..O hydrogen bonds to the kinase hinge. Four diverse
actives, of 96 molecules assayed, had K(i) values between 0.091 and 4.5 microM.
This gives a 14-fold enrichment over the earlier HTS run, and the two crystal
structures solved confirmed the binding modes predicted by docking.
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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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Y.Xiang,
B.Hirth,
G.Asmussen,
H.P.Biemann,
K.A.Bishop,
A.Good,
M.Fitzgerald,
T.Gladysheva,
A.Jain,
K.Jancsics,
J.Liu,
M.Metz,
A.Papoulis,
R.Skerlj,
J.D.Stepp,
and
R.R.Wei
(2011).
The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors.
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Bioorg Med Chem Lett,
21,
3050-3056.
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PDB codes:
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A.T.García-Sosa,
C.Hetényi,
and
U.Maran
(2010).
Drug efficiency indices for improvement of molecular docking scoring functions.
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J Comput Chem,
31,
174-184.
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L.Brault,
C.Gasser,
F.Bracher,
K.Huber,
S.Knapp,
and
J.Schwaller
(2010).
PIM serine/threonine kinases in the pathogenesis and therapy of hematologic malignancies and solid cancers.
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Haematologica,
95,
1004-1015.
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N.Brooijmans,
and
C.Humblet
(2010).
Chemical space sampling by different scoring functions and crystal structures.
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J Comput Aided Mol Des,
24,
433-447.
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N.Brooijmans,
J.B.Cross,
and
C.Humblet
(2010).
Biased retrieval of chemical series in receptor-based virtual screening.
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J Comput Aided Mol Des,
24,
1053-1062.
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N.S.Magnuson,
Z.Wang,
G.Ding,
and
R.Reeves
(2010).
Why target PIM1 for cancer diagnosis and treatment?
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Future Oncol,
6,
1461-1478.
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J.Chen,
M.Kobayashi,
S.Darmanin,
Y.Qiao,
C.Gully,
R.Zhao,
S.C.Yeung,
and
M.H.Lee
(2009).
Pim-1 plays a pivotal role in hypoxia-induced chemoresistance.
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Oncogene,
28,
2581-2592.
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P.Kolb,
R.S.Ferreira,
J.J.Irwin,
and
B.K.Shoichet
(2009).
Docking and chemoinformatic screens for new ligands and targets.
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Curr Opin Biotechnol,
20,
429-436.
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S.M.Mumenthaler,
P.Y.Ng,
A.Hodge,
D.Bearss,
G.Berk,
S.Kanekal,
S.Redkar,
P.Taverna,
D.B.Agus,
and
A.Jain
(2009).
Pharmacologic inhibition of Pim kinases alters prostate cancer cell growth and resensitizes chemoresistant cells to taxanes.
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Mol Cancer Ther,
8,
2882-2893.
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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
codes are
shown on the right.
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Links
