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PDBsum entry 2bgd

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protein ligands metals links
Hydrolase PDB id
2bgd
Jmol
Contents
Protein chain
295 a.a. *
Ligands
T1D
PO4
Metals
_NA
_CL ×3
Waters ×174
* Residue conservation analysis
PDB id:
2bgd
Name: Hydrolase
Title: Structure-based design of protein tyrosine phosphatase-1b inhibitors
Structure: Protein-tyrosine phosphatase non-receptor type 1. Chain: a. Fragment: ptp1b catalytic domain, residues 1-321. Synonym: protein-tyrosine phosphatase 1b, ptp-1b. Engineered: yes
Source: Homo sapiens. Human. Expressed in: escherichia coli. Expression_system_taxid: 469008.
Resolution:
2.40Å     R-factor:   0.166     R-free:   0.200
Authors: E.Black,J.Breed,A.L.Breeze,K.Embrey,R.Garcia,T.W.Gero,L.Godf P.W.Kenny,A.D.Morley,C.A.Minshull,A.D.Pannifer,J.Read,A.Ree D.J.Russell,D.Toader,J.Tucker
Key ref: E.Black et al. (2005). Structure-based design of protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, 15, 2503-2507. PubMed id: 15863305 DOI: 10.1016/j.bmcl.2005.03.068
Date:
21-Dec-04     Release date:   04-May-05    
PROCHECK
Go to PROCHECK summary
 Headers
 References

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

 Enzyme reactions 
   Enzyme class: E.C.3.1.3.48  - 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 = T1D)
matches with 44.44% similarity
+
phosphate
Bound ligand (Het Group name = PO4)
corresponds exactly
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  

 

 
    reference    
 
 
DOI no: 10.1016/j.bmcl.2005.03.068 Bioorg Med Chem Lett 15:2503-2507 (2005)
PubMed id: 15863305  
 
 
Structure-based design of protein tyrosine phosphatase-1B inhibitors.
E.Black, J.Breed, A.L.Breeze, K.Embrey, R.Garcia, T.W.Gero, L.Godfrey, P.W.Kenny, A.D.Morley, C.A.Minshull, A.D.Pannifer, J.Read, A.Rees, D.J.Russell, D.Toader, J.Tucker.
 
  ABSTRACT  
 
Using structure-based design, a new class of inhibitors of protein tyrosine phosphatase-1B (PTP1B) has been identified, which incorporate the 1,2,5-thiadiazolidin-3-one-1,1-dioxide template.
 

Literature references that cite this PDB file's key reference

  PubMed id Reference
21315179 F.N.Edfeldt, R.H.Folmer, and A.L.Breeze (2011).
Fragment screening to predict druggability (ligandability) and lead discovery success.
  Drug Discov Today, 16, 284-287.  
21420867 V.V.Vintonyak, H.Waldmann, and D.Rauh (2011).
Using small molecules to target protein phosphatases.
  Bioorg Med Chem, 19, 2145-2155.  
18259840 Z.X.Jiang, and Z.Y.Zhang (2008).
Targeting PTPs with small molecule inhibitors in cancer treatment.
  Cancer Metastasis Rev, 27, 263-272.  
17615669 K.Bharatham, N.Bharatham, and K.W.Lee (2007).
Pharmacophore modeling for protein tyrosine phosphatase 1B inhibitors.
  Arch Pharm Res, 30, 533-542.  
17623865 V.Ramensky, A.Sobol, N.Zaitseva, A.Rubinov, and V.Zosimov (2007).
A novel approach to local similarity of protein binding sites substantially improves computational drug design results.
  Proteins, 69, 349-357.  
17153140 A.R.Leach, M.M.Hann, J.N.Burrows, and E.J.Griffen (2006).
Fragment screening: an introduction.
  Mol Biosyst, 2, 430-446.  
16769216 E.W.Yue, B.Wayland, B.Douty, M.L.Crawley, E.McLaughlin, A.Takvorian, Z.Wasserman, M.J.Bower, M.Wei, Y.Li, P.J.Ala, L.Gonneville, R.Wynn, T.C.Burn, P.C.Liu, and A.P.Combs (2006).
Isothiazolidinone heterocycles as inhibitors of protein tyrosine phosphatases: synthesis and structure-activity relationships of a peptide scaffold.
  Bioorg Med Chem, 14, 5833-5849.  
16710859 J.Y.Winum, A.Scozzafava, J.L.Montero, and C.T.Supuran (2006).
Therapeutic potential of sulfamides as enzyme inhibitors.
  Med Res Rev, 26, 767-792.  
20141508 J.Y.Winum, A.Scozzafava, J.L.Montero, and C.T.Supuran (2006).
The sulfamide motif in the design of enzyme inhibitors.
  Expert Opin Ther Pat, 16, 27-47.  
16916797 P.J.Ala, L.Gonneville, M.C.Hillman, M.Becker-Pasha, M.Wei, B.G.Reid, R.Klabe, E.W.Yue, B.Wayland, B.Douty, P.Polam, Z.Wasserman, M.Bower, A.P.Combs, T.C.Burn, G.F.Hollis, and R.Wynn (2006).
Structural basis for inhibition of protein-tyrosine phosphatase 1B by isothiazolidinone heterocyclic phosphonate mimetics.
  J Biol Chem, 281, 32784-32795.
PDB codes: 2cm2 2cm3 2cm7 2cm8 2cma 2cmb 2cmc
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