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PDBsum entry 1qxk
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Contents |
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* Residue conservation analysis
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PDB id:
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Hydrolase
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Title:
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Monoacid-based, cell permeable, selective inhibitors of protein tyrosine phosphatase 1b
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Structure:
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Protein-tyrosine phosphatase, non-receptor type 1. Chain: a. Fragment: ptp1b catalytic domain. Synonym: protein-tyrosine phosphatase 1b, ptp-1b. Engineered: yes
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Source:
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Homo sapiens. Human. Organism_taxid: 9606. Gene: ptpn1 or ptp1b. 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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0.201
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R-free:
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0.245
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Authors:
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Z.Xin,G.Liu,C.Abad-Zapatero,Z.Pei,B.G.Szczepankiewick,X.Li,T.Zhang, C.W.Hutchins,P.J.Hajduk,S.J.Ballaron,M.A.Stashko,T.H.Lubben, J.M.Trevillyan,M.R.Jirousek
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Key ref:
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Z.Xin
et al.
(2003).
Identification of a monoacid-based, cell permeable, selective inhibitor of protein tyrosine phosphatase 1B.
Bioorg Med Chem Lett,
13,
3947-3950.
PubMed id:
DOI:
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Date:
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08-Sep-03
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Release date:
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28-Oct-03
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PROCHECK
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Headers
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References
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P18031
(PTN1_HUMAN) -
Tyrosine-protein phosphatase non-receptor type 1 from Homo sapiens
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Seq:
Struc:
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435 a.a.
283 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.3.1.3.48
- protein-tyrosine-phosphatase.
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Reaction:
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O-phospho-L-tyrosyl-[protein] + H2O = L-tyrosyl-[protein] + phosphate
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O-phospho-L-tyrosyl-[protein]
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+
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H2O
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=
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L-tyrosyl-[protein]
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+
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phosphate
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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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Bioorg Med Chem Lett
13:3947-3950
(2003)
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PubMed id:
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Identification of a monoacid-based, cell permeable, selective inhibitor of protein tyrosine phosphatase 1B.
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Z.Xin,
G.Liu,
C.Abad-Zapatero,
Z.Pei,
B.G.Szczepankiewicz,
X.Li,
T.Zhang,
C.W.Hutchins,
P.J.Hajduk,
S.J.Ballaron,
M.A.Stashko,
T.H.Lubben,
J.M.Trevillyan,
M.R.Jirousek.
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ABSTRACT
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Monoacid-based PTP1B inhibitors with improved physiochemical properties have
been investigated. A (2-hydroxy-phenoxy) acetic acid-based phosphotyrosyl
mimetic has been linked with an optimized second arylphosphate binding site
ligand to produce compound 20 with low micromolar potency against PTP1B, good
selectivity over TCPTP (20-fold) and high cell permeability in the Caco-2 system.
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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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C.Abad-Zapatero,
O.Perišić,
J.Wass,
A.P.Bento,
J.Overington,
B.Al-Lazikani,
and
M.E.Johnson
(2010).
Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation.
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Drug Discov Today,
15,
804-811.
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G.F.Ruda,
G.Campbell,
V.P.Alibu,
M.P.Barrett,
R.Brenk,
and
I.H.Gilbert
(2010).
Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase.
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Bioorg Med Chem,
18,
5056-5062.
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R.Maccari,
P.Paoli,
R.Ottanà,
M.Jacomelli,
R.Ciurleo,
G.Manao,
T.Steindl,
T.Langer,
M.G.Vigorita,
and
G.Camici
(2007).
5-Arylidene-2,4-thiazolidinediones as inhibitors of protein tyrosine phosphatases.
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Bioorg Med Chem,
15,
5137-5149.
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S.Lee,
and
Q.Wang
(2007).
Recent development of small molecular specific inhibitor of protein tyrosine phosphatase 1B.
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Med Res Rev,
27,
553-573.
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L.Bialy,
and
H.Waldmann
(2005).
Inhibitors of protein tyrosine phosphatases: next-generation drugs?
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Angew Chem Int Ed Engl,
44,
3814-3839.
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S.D.Taylor,
and
B.Hill
(2004).
Recent advances in protein tyrosine phosphatase 1B inhibitors.
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Expert Opin Investig Drugs,
13,
199-214.
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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
