2B07

Crystal structure of PTP1B with Tricyclic Thiophene inhibitor.

Summary for 2B07

• Entry DOI: 10.2210/pdb2b07/pdb
• Related: 2AZR
• Descriptor: Tyrosine-protein phosphatase, non-receptor type 1, 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYMETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID (3 entities in total)
• Functional Keywords: protein tyrosine phosphatase, hydrolyase, tricyclic thiophenes, hydrolase
• Biological source: Homo sapiens (human)
• Cellular location: Endoplasmic reticulum membrane; Peripheral membrane protein; Cytoplasmic side: P18031
• Total number of polymer chains: 1
• Total formula weight: 35394.38

Authors

Moretto, A.F.,Kirincich, S.J.,Xu, W.X.,Smith, M.J.,Wan, Z.K.,Wilson, D.P.,Follows, B.C.,Binnun, E.,Joseph-McCarthy, D.,Foreman, K.,Erbe, D.V.,Zhang, Y.L.,Tam, S.K.,Tam, S.Y.,Lee, J. (deposition date: 2005-09-13, release date: 2005-12-06, Last modification date: 2024-02-14)

Primary citation

Moretto, A.F.,Kirincich, S.J.,Xu, W.X.,Smith, M.J.,Wan, Z.K.,Wilson, D.P.,Follows, B.C.,Binnun, E.,Joseph-McCarthy, D.,Foreman, K.,Erbe, D.V.,Zhang, Y.L.,Tam, S.K.,Tam, S.Y.,Lee, J.
Bicyclic and tricyclic thiophenes as protein tyrosine phosphatase 1B inhibitors.
Bioorg.Med.Chem., 14:2162-2177, 2006

PubMed Abstract: A novel pyridothiophene inhibitor of PTP1B was discovered by rational screening of phosphotyrosine mimics at high micromolar concentrations. The potency of this lead compound has been improved significantly by medicinal chemistry guided by X-ray crystallography and molecular modeling. Excellent consistency has been observed between structure-activity relationships and structural information from PTP1B-inhibitor complexes.

PubMed: 16303309
DOI: 10.1016/j.bmc.2005.11.005

Experimental method

X-RAY DIFFRACTION (2.1 Å)