PDBsum entry 1qxk

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Hydrolase PDB id
Protein chain
283 a.a. *
Waters ×182
* Residue conservation analysis
PDB id:
Name: Hydrolase
Title: Monoacid-based, cell permeable, selective inhibitors of protein tyrosine phosphatase 1b
Structure: Protein-tyrosine phosphatase, non-receptor type 1. Chain: a. Fragment: ptp1b catalytic domain. Synonym: protein-tyrosine phosphatase 1b, ptp-1b. Engineered: yes
Source: Homo sapiens. Human. Organism_taxid: 9606. Gene: ptpn1 or ptp1b. Expressed in: escherichia coli. Expression_system_taxid: 562.
2.30Å     R-factor:   0.201     R-free:   0.245
Authors: 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
Key ref: 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: 14592481 DOI: 10.1016/j.bmcl.2003.08.064
08-Sep-03     Release date:   28-Oct-03    
Go to PROCHECK summary

Protein chain
Pfam   ArchSchema ?
P18031  (PTN1_HUMAN) -  Tyrosine-protein phosphatase non-receptor type 1
435 a.a.
283 a.a.
Key:    PfamA domain  PfamB domain  Secondary structure  CATH domain

 Enzyme reactions 
   Enzyme class: E.C.  - Protein-tyrosine-phosphatase.
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]
      Reaction: Protein tyrosine phosphate + H2O = protein tyrosine + phosphate
Protein tyrosine phosphate
+ H(2)O
= protein tyrosine
+ phosphate
Molecule diagrams generated from .mol files obtained from the KEGG ftp site
 Gene Ontology (GO) functional annotation 
  GO annot!
  Biological process     dephosphorylation   2 terms 
  Biochemical function     phosphatase activity     2 terms  


DOI no: 10.1016/j.bmcl.2003.08.064 Bioorg Med Chem Lett 13:3947-3950 (2003)
PubMed id: 14592481  
Identification of a monoacid-based, cell permeable, selective inhibitor of protein tyrosine phosphatase 1B.
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.
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.

Literature references that cite this PDB file's key reference

  PubMed id Reference
20727982 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.
  Drug Discov Today, 15, 804-811.  
20598892 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.
  Bioorg Med Chem, 18, 5056-5062.  
17543532 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.
  Bioorg Med Chem, 15, 5137-5149.  
17039461 S.Lee, and Q.Wang (2007).
Recent development of small molecular specific inhibitor of protein tyrosine phosphatase 1B.
  Med Res Rev, 27, 553-573.  
15900534 L.Bialy, and H.Waldmann (2005).
Inhibitors of protein tyrosine phosphatases: next-generation drugs?
  Angew Chem Int Ed Engl, 44, 3814-3839.  
15013940 S.D.Taylor, and B.Hill (2004).
Recent advances in protein tyrosine phosphatase 1B inhibitors.
  Expert Opin Investig Drugs, 13, 199-214.  
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