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PDBsum entry 6qah
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Signaling protein
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PDB id
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6qah
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PDB id:
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Signaling protein
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Title:
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Erk2 mini-fragment binding
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Structure:
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Mitogen-activated protein kinase 1. Chain: a. Synonym: mapk 1,ert1,extracellular signal-regulated kinase 2,erk-2, map kinase isoform p42,p42-mapk,mitogen-activated protein kinase 2, mapk 2. Engineered: yes
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Source:
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Homo sapiens. Human. Organism_taxid: 9606. Gene: mapk1, erk2, prkm1, prkm2. Expressed in: escherichia coli bl21(de3). Expression_system_taxid: 469008
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Resolution:
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1.58Å
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R-factor:
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0.182
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R-free:
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0.212
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Authors:
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M.O'Reilly,A.Cleasby,T.G.Davies,R.Hall,F.Ludlow,C.W.Murray,D.Tisi, H.Jhoti
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Key ref:
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M.O'Reilly
et al.
(2019).
Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today,
24,
1081-1086.
PubMed id:
DOI:
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Date:
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19-Dec-18
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Release date:
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26-Jun-19
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PROCHECK
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Headers
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References
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P28482
(MK01_HUMAN) -
Mitogen-activated protein kinase 1 from Homo sapiens
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Seq:
Struc:
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360 a.a.
340 a.a.*
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Key: |
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PfamA domain |
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Secondary structure |
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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.2.7.11.24
- 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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DOI no:
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Drug Discov Today
24:1081-1086
(2019)
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PubMed id:
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Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
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M.O'Reilly,
A.Cleasby,
T.G.Davies,
R.J.Hall,
R.F.Ludlow,
C.W.Murray,
D.Tisi,
H.Jhoti.
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ABSTRACT
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We present a novel crystallographic screening methodology (MiniFrags) that
employs high-concentration aqueous soaks with a chemically diverse and
ultra-low-molecular-weight library (heavy atom count 5-7) to identify
ligand-binding hot and warm spots on proteins. We propose that MiniFrag
screening represents a highly effective method for guiding optimisation of
fragment-derived lead compounds or chemical tools and that the high screening
hit rates reflect enhanced sampling of chemical space.
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Links
