PDBsum entry 2h4g

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protein ligands links
Hydrolase PDB id
Protein chain
297 a.a. *
Waters ×98
* Residue conservation analysis
PDB id:
Name: Hydrolase
Title: Crystal structure of ptp1b with monocyclic thiophene inhibitor
Structure: Tyrosine-protein phosphatase non-receptor type 1. Chain: a. Fragment: catalytic domain of ptp1b. Synonym: protein-tyrosine phosphatase 1b, ptp-1b. Engineered: yes
Source: Homo sapiens. Human. Organism_taxid: 9606. Gene: ptpn1, ptp1b. Expressed in: escherichia coli. Expression_system_taxid: 562
2.50Å     R-factor:   0.193     R-free:   0.237
Authors: W.Xu,Z.-K.Wan
Key ref: Z.K.Wan et al. (2006). Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: capturing interactions with Asp48. Bioorg Med Chem Lett, 16, 4941-4945. PubMed id: 16806920 DOI: 10.1016/j.bmcl.2006.06.051
24-May-06     Release date:   29-Aug-06    
Go to PROCHECK summary

Protein chain
Pfam   ArchSchema ?
P18031  (PTN1_HUMAN) -  Tyrosine-protein phosphatase non-receptor type 1
435 a.a.
297 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
Bound ligand (Het Group name = 694)
matches with 40.00% similarity
+ 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.2006.06.051 Bioorg Med Chem Lett 16:4941-4945 (2006)
PubMed id: 16806920  
Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: capturing interactions with Asp48.
Z.K.Wan, J.Lee, W.Xu, D.V.Erbe, D.Joseph-McCarthy, B.C.Follows, Y.L.Zhang.
A series of monocyclic thiophenes was designed and synthesized as PTP1B inhibitors. Guided by X-ray co-crystal structural information and computational modeling, rational design led to key interactions with Asp48 and improved inhibitory potency against PTP1B.

Literature references that cite this PDB file's key reference

  PubMed id Reference
20490879 J.P.Yesudas, F.B.Sayyed, and C.H.Suresh (2011).
Analysis of structural water and CH···π interactions in HIV-1 protease and PTP1B complexes using a hydrogen bond prediction tool, HBPredicT.
  J Mol Model, 17, 401-413.  
21420867 V.V.Vintonyak, H.Waldmann, and D.Rauh (2011).
Using small molecules to target protein phosphatases.
  Bioorg Med Chem, 19, 2145-2155.  
19810703 D.Vidović, and S.C.Schürer (2009).
Knowledge-based characterization of similarity relationships in the human protein-tyrosine phosphatase family for rational inhibitor design.
  J Med Chem, 52, 6649-6659.  
18855890 M.L.Mohler, Y.He, Z.Wu, D.J.Hwang, and D.D.Miller (2009).
Recent and emerging anti-diabetes targets.
  Med Res Rev, 29, 125-195.  
19410499 V.V.Vintonyak, A.P.Antonchick, D.Rauh, and H.Waldmann (2009).
The therapeutic potential of phosphatase inhibitors.
  Curr Opin Chem Biol, 13, 272-283.  
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.  
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