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PDBsum entry 3dv3
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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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Mek1 with pf-04622664 bound
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Structure:
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Dual specificity mitogen-activated protein kinase kinase 1. Chain: a. Fragment: unp residues 62-382. Synonym: map kinase kinase 1, mapkk 1, erk activator kinase 1, mapk/erk kinase 1, mek1. Engineered: yes
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Source:
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Homo sapiens. Human. Organism_taxid: 9606. Gene: map2k1, mek1, prkmk1. Expressed in: escherichia coli. Expression_system_taxid: 562
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Resolution:
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2.30Å
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R-factor:
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0.184
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R-free:
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0.221
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Authors:
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S.L.Kazmirski,M.Kothe,Y.-H.Ding
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Key ref:
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H.Tecle
et al.
(2009).
Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
Bioorg Med Chem Lett,
19,
226-229.
PubMed id:
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Date:
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18-Jul-08
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Release date:
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21-Jul-09
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PROCHECK
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Headers
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References
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Q02750
(MP2K1_HUMAN) -
Dual specificity mitogen-activated protein kinase kinase 1 from Homo sapiens
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Seq:
Struc:
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393 a.a.
288 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.2.7.12.2
- mitogen-activated protein kinase 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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3.
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L-tyrosyl-[protein] + ATP = O-phospho-L-tyrosyl-[protein] + ADP + H+
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L-seryl-[protein]
Bound ligand (Het Group name = )
corresponds exactly
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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]
Bound ligand (Het Group name = )
corresponds exactly
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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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L-tyrosyl-[protein]
Bound ligand (Het Group name = )
corresponds exactly
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+
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ATP
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=
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O-phospho-L-tyrosyl-[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
19:226-229
(2009)
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PubMed id:
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Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
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H.Tecle,
J.Shao,
Y.Li,
M.Kothe,
S.Kazmirski,
J.Penzotti,
Y.H.Ding,
J.Ohren,
D.Moshinsky,
R.Coli,
N.Jhawar,
E.Bora,
S.Jacques-O'Hagan,
J.Wu.
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ABSTRACT
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An approach and preliminary results for utilizing legacy MEK inhibitors as
templates for a reiterative structural based design and synthesis of novel, type
III NCKIs (non-classical kinase inhibitors) is described. Evidence is provided
that the MEK-pocket or pockets closely related to it may exist in kinases other
than MEK.
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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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O.Fedorov,
S.Müller,
and
S.Knapp
(2010).
The (un)targeted cancer kinome.
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Nat Chem Biol,
6,
166-169.
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L.A.Smyth,
and
I.Collins
(2009).
Measuring and interpreting the selectivity of protein kinase inhibitors.
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J Chem Biol,
2,
131-151.
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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.
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Links
