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Structure paper

TitleStructure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
Journal, issue, pagesJ. Med. Chem., Vol. 50, Page 4681-4698, Year 2007
Publish dateJun 18, 2007 (structure data deposition date)
AuthorsWilson, D.P. / Wan, Z.K. / Xu, W.X. / Kirincich, S.J. / Follows, B.C. / Joseph-McCarthy, D. / Foreman, K. / Moretto, A. / Wu, J. / Zhu, M. ...Wilson, D.P. / Wan, Z.K. / Xu, W.X. / Kirincich, S.J. / Follows, B.C. / Joseph-McCarthy, D. / Foreman, K. / Moretto, A. / Wu, J. / Zhu, M. / Binnun, E. / Zhang, Y.L. / Tam, M. / Erbe, D.V. / Tobin, J. / Xu, X. / Leung, L. / Shilling, A. / Tam, S.Y. / Mansour, T.S. / Lee, J.
External linksJ. Med. Chem. / PubMed:17705360
MethodsX-ray diffraction
Resolution2.1 - 2.5 Å
Structure data

PDB-2qbp:
Crystal structure of ptp1b-inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-2qbq:
Crystal structure of ptp1b-inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-2qbr:
Crystal structure of ptp1b-inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-2qbs:
Crystal structure of ptp1b-inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-527:
5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID

ChemComp-HOH:
WATER

ChemComp-4B3:
4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCYCLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID

ChemComp-910:
5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID

ChemComp-024:
4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID

Source
  • homo sapiens (human)
KeywordsHYDROLASE / PROTEIN-INHIBITOR COMPLEX

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