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PDBsum entry 3v04
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Transferase/inhibitor
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PDB id
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3v04
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PDB id:
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| Name: |
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Transferase/inhibitor
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Title:
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Discovery of novel allosteric mek inhibitors possessing classical and non-classical bidentate ser212 interactions.
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Structure:
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Dual specificity mitogen-activated protein kinase kinase 1. Chain: a. Fragment: unp residues 62-393. Synonym: map kinase kinase 1, mapkk 1, mkk1, erk activator kinase 1, mapk/erk kinase 1, mek 1. 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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2.70Å
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R-factor:
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0.213
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R-free:
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0.243
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Authors:
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R.Heald,P.Jackson,P.Savy,M.Jones,E.Gancia,B.Burton,R.Newman,J.Boggs, E.Chan,J.Chan,E.Choo,M.Merchant,M.Ultsch,C.Wiesmann,M.Belvin,S.Price
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Key ref:
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R.A.Heald
et al.
(2012).
Discovery of novel allosteric mitogen-activated protein kinase kinase (MEK) 1,2 inhibitors possessing bidentate Ser212 interactions.
J Med Chem,
55,
4594-4604.
PubMed id:
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Date:
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07-Dec-11
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Release date:
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09-May-12
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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.
289 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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J Med Chem
55:4594-4604
(2012)
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PubMed id:
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Discovery of novel allosteric mitogen-activated protein kinase kinase (MEK) 1,2 inhibitors possessing bidentate Ser212 interactions.
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R.A.Heald,
P.Jackson,
P.Savy,
M.Jones,
E.Gancia,
B.Burton,
R.Newman,
J.Boggs,
E.Chan,
J.Chan,
E.Choo,
M.Merchant,
P.Rudewicz,
M.Ultsch,
C.Wiesmann,
Q.Yue,
M.Belvin,
S.Price.
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ABSTRACT
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Links
